Mrv0541 10101211162D
127135 0 0 0 0 999 V2000
-2.5737 7.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6869 5.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1882 2.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7979 0.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1249 -3.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8228 -1.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6694 -0.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0744 -1.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0901 -2.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3618 -4.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4376 -3.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6621 -0.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4085 -1.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6646 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6055 -0.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0220 -1.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4891 -4.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4061 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5892 -0.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1481 7.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2613 5.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7126 -2.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7522 -0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7709 -2.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5684 -4.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3887 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7869 3.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7746 6.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8892 6.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9458 5.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8801 1.3985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1897 -0.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6458 -3.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9776 -1.3477 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0295 -0.5201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2781 -4.1365 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1388 -2.2437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2027 -1.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4636 6.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5202 5.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1543 3.5476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0531 0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2900 0.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8024 -1.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8755 -5.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5128 -2.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2314 -2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2973 -5.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7142 0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2787 0.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6407 -3.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0840 4.0462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3540 3.3471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5522 -1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1545 -2.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3219 -2.3595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4456 4.6788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8525 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2811 -1.4311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9478 -2.1722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5387 -4.0208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6810 -3.2081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2334 1.2195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1889 -2.7068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7000 -5.6538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7393 -1.8427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0545 -2.7435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3271 -6.0562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2056 0.8648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3366 6.8108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6940 -1.7141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3539 0.7747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9594 -1.6184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0479 -2.8217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2451 5.4791 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-5.0311 0.0339 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.2404 -1.2787 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.4375 -6.3232 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4.0866 -3.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8689 -3.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9965 -4.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5311 0.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9070 4.1028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8915 4.2561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5168 3.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8464 4.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0950 1.4236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2041 2.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5618 3.3011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2109 4.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0632 1.2828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0459 2.5818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7041 4.1137 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.5545 1.9323 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.7704 -1.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6909 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9924 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4378 -1.2310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2620 1.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2224 -1.4860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7074 -0.8185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9765 2.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2620 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2224 -0.1511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9765 2.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6909 1.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9765 0.4760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4774 1.9684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4774 0.6335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4774 -2.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5324 -0.8185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4378 -0.4060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -7.9732 0.0000 Co 0 2 0 0 0 0 0 0 0 0 0 0
2.6969 1.5143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8780 -0.5287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7923 -0.4472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1030 -4.1231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1541 -3.0686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2558 2.7289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5081 3.3386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6506 2.5772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4723 -3.1707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3585 4.8635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8378 -1.9526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8738 -2.2337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0819 -1.5536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0373 -0.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15 12 1 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
19 18 1 0 0 0 0
29 1 1 0 0 0 0
29 20 2 0 0 0 0
30 2 1 0 0 0 0
30 21 2 0 0 0 0
30 29 1 0 0 0 0
31 3 1 6 0 0 0
31 26 1 0 0 0 0
32 4 1 4 0 0 0
33 5 1 4 0 0 0
34 12 1 6 0 0 0
35 13 1 1 0 0 0
36 14 1 6 0 0 0
37 22 1 1 0 0 0
38 23 2 0 0 0 0
38 34 1 0 0 0 0
39 20 1 0 0 0 0
40 21 1 0 0 0 0
40 39 2 0 0 0 0
41 27 1 6 0 0 0
23 42 1 4 0 0 0
43 15 1 0 0 0 0
44 16 1 0 0 0 0
45 17 1 0 0 0 0
46 22 1 0 0 0 0
47 24 1 0 0 0 0
48 25 1 0 0 0 0
49 18 1 0 0 0 0
50 32 2 0 0 0 0
50 35 1 0 0 0 0
51 33 2 0 0 0 0
51 36 1 0 0 0 0
53 41 1 0 0 0 0
53 52 1 0 0 0 0
54 32 1 0 0 0 0
55 33 1 0 0 0 0
56 37 1 0 0 0 0
57 52 1 0 0 0 0
58 6 1 0 0 0 0
58 7 1 0 0 0 0
58 35 1 0 0 0 0
58 42 1 0 0 0 0
59 8 1 1 0 0 0
59 19 1 6 0 0 0
59 37 1 0 0 0 0
59 54 1 0 0 0 0
60 9 1 6 0 0 0
60 24 1 1 0 0 0
60 34 1 0 0 0 0
60 55 1 0 0 0 0
61 10 1 6 0 0 0
61 25 1 1 0 0 0
61 36 1 0 0 0 0
62 11 1 6 0 0 0
62 56 1 0 0 0 0
62 61 1 0 0 0 0
63 43 2 0 0 0 0
64 44 2 0 0 0 0
65 45 2 0 0 0 0
66 46 2 0 0 0 0
67 47 2 0 0 0 0
68 48 2 0 0 0 0
69 26 1 4 0 0 0
69 49 2 0 0 0 0
70 28 1 0 0 0 0
70 39 1 0 0 0 0
71 38 1 0 0 0 0
71 55 2 0 0 0 0
72 42 2 0 0 0 0
72 50 1 0 0 0 0
73 54 2 0 0 0 0
73 56 1 0 0 0 0
74 51 1 0 0 0 0
74 62 1 0 0 0 0
75 28 2 0 0 0 0
75 40 1 0 0 0 0
57 75 1 1 0 0 0
76 43 1 0 0 0 0
77 44 1 0 0 0 0
78 45 1 0 0 0 0
79 46 1 0 0 0 0
80 47 1 0 0 0 0
81 48 1 0 0 0 0
82 49 1 0 0 0 0
52 83 1 1 0 0 0
89 27 1 0 0 0 0
90 41 1 0 0 0 0
90 57 1 0 0 0 0
91 31 1 0 0 0 0
53 92 1 1 0 0 0
93 84 2 0 0 0 0
93 85 1 0 0 0 0
93 86 1 0 0 0 0
93 89 1 0 0 0 0
94 87 2 0 0 0 0
94 88 1 0 0 0 0
94 91 1 0 0 0 0
94 92 1 0 0 0 0
98 95 1 1 0 0 0
100 98 1 0 0 0 0
101100 1 0 0 0 0
102 99 2 0 0 0 0
103 99 1 0 0 0 0
104101 1 0 0 0 0
105102 1 0 0 0 0
106 96 2 0 0 0 0
106102 1 0 0 0 0
107 96 1 0 0 0 0
107103 2 0 0 0 0
108 97 2 0 0 0 0
108 99 1 0 0 0 0
109 97 1 0 0 0 0
109103 1 0 0 0 0
104109 1 1 0 0 0
100110 1 6 0 0 0
101111 1 6 0 0 0
112 98 1 0 0 0 0
112104 1 0 0 0 0
31114 1 1 0 0 0
34115 1 1 0 0 0
35116 1 6 0 0 0
36117 1 1 0 0 0
37118 1 6 0 0 0
41119 1 1 0 0 0
52120 1 6 0 0 0
53121 1 6 0 0 0
56122 1 1 0 0 0
57123 1 6 0 0 0
98124 1 6 0 0 0
100125 1 1 0 0 0
101126 1 1 0 0 0
104127 1 6 0 0 0
M CHG 5 75 1 76 -1 77 -1 78 -1 113 2
M RAD 1 95 2
M END
> <DATABASE_ID>
M2MDB003485
> <DATABASE_NAME>
M2MDB
> <SMILES>
[Co++].[H][C@]1([CH2])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O.[H][C@@](C)(CN=C(O)CC[C@@]1(C)C2=N[C@]([H])([C@]1([H])CC(O)=N)[C@]1(C)NC(=C(C)C3=NC(=CC4=NC(=C2C)[C@@]([H])(CCC([O-])=N)C4(C)C)[C@@]([H])(CCC([O-])=N)[C@]3(C)CC(O)=N)[C@@]([H])(CCC([O-])=N)[C@]1(C)CC(O)=N)OP(O)(=O)O[C@]1([H])[C@@]([H])(COP(O)(O)=O)O[C@]([H])([N+]2=CNC3=C2C=C(C)C(C)=C3)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C62H91N13O17P2.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,83H,12-19,22,24-27H2,1-11H3,(H17,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2
> <INCHI_KEY>
ZKESCEDFYCGFMC-UHFFFAOYSA-L
> <FORMULA>
C72H101CoN18O20P2
> <MOLECULAR_WEIGHT>
1659.5617
> <EXACT_MASS>
1658.62467598
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
137.61593369897753
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
λ²-cobalt(2+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy({[(2R)-1-({1-hydroxy-3-[(1R,2R,3R,4R,8S,13S,14S,18S,19S)-8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris(C-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-2-yl]-5,6-dimethyl-3H-1λ⁵,3-benzodiazol-1-ylium [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl
> <JCHEM_LOGP>
0.9850937611949226
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
1.9050986021497724
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1122324388439129
> <JCHEM_PKA_STRONGEST_BASIC>
8.973996438476776
> <JCHEM_POLAR_SURFACE_AREA>
526.3200000000002
> <JCHEM_REFRACTIVITY>
441.7104999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
λ²-cobalt(2+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-({hydroxy[(2R)-1-({1-hydroxy-3-[(1R,2R,3R,4R,8S,13S,14S,18S,19S)-8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris(C-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxyphosphoryl}oxy)-5-[(phosphonooxy)methyl]oxolan-2-yl]-5,6-dimethyl-3H-1λ⁵,3-benzodiazol-1-ylium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23095
> <GENERIC_NAME>
Adenosylcobalamin 5'-phosphate
$$$$