Mrv0541 02231219492D
62 64 0 0 1 0 999 V2000
21.1762 -8.3240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28.3446 -14.2448 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29.4048 -15.2028 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
32.0863 -15.8978 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29.1513 -14.4177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5379 -14.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.6584 -15.9879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.1711 -16.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.5175 -13.4381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.6197 -15.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.9069 -15.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.0015 -15.0771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7563 -7.8052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1178 -13.5531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.1680 -18.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.2326 -17.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.1716 -15.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1899 -14.9493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.2657 -15.9826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8165 -8.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.9704 -11.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8499 -9.6278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.6107 -11.9830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.4902 -10.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.9649 -21.3789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.4600 -19.0650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.4600 -20.3927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.2504 -20.1414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.9649 -18.9038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.4776 -13.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3093 -7.1931 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.6709 -12.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4299 -9.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2843 -13.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2365 -9.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3571 -11.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0557 -6.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2490 -6.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9955 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1888 -5.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9352 -4.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1285 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8750 -3.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0683 -3.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4651 -16.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1160 -7.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5504 -11.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3048 -13.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6505 -12.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8147 -2.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7164 -18.2807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
30.7187 -16.9459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
31.5014 -18.0272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
31.5028 -17.2022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.3696 -8.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4174 -12.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2968 -10.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9649 -20.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6794 -19.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6794 -20.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.9415 -19.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2504 -19.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
1 55 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
2 17 2 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 18 2 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 19 2 0 0 0 0
6 34 1 0 0 0 0
7 45 1 0 0 0 0
54 8 1 1 0 0 0
31 13 1 1 0 0 0
14 32 1 0 0 0 0
53 15 1 1 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
20 55 2 0 0 0 0
21 56 2 0 0 0 0
22 57 2 0 0 0 0
23 36 1 0 0 0 0
23 56 1 0 0 0 0
24 35 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
51 26 1 6 0 0 0
26 59 1 0 0 0 0
26 61 1 0 0 0 0
27 60 1 0 0 0 0
27 61 2 0 0 0 0
28 58 1 0 0 0 0
28 62 2 0 0 0 0
29 59 2 0 0 0 0
29 62 1 0 0 0 0
30 32 1 0 0 0 0
30 34 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
31 37 1 0 0 0 0
31 46 1 0 0 0 0
32 56 1 0 0 0 0
33 35 1 0 0 0 0
36 47 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 50 1 0 0 0 0
52 45 1 6 0 0 0
46 55 1 0 0 0 0
47 57 1 0 0 0 0
51 53 1 0 0 0 0
52 54 1 0 0 0 0
53 54 1 0 0 0 0
58 60 2 0 0 0 0
59 60 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000532
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
> <INCHI_IDENTIFIER>
InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t21-,22+,26+,27+,28?,32+/m0/s1
> <INCHI_KEY>
IJFLXRCJWPKGKJ-AGWWUHEJSA-N
> <FORMULA>
C33H58N7O18P3S
> <MOLECULAR_WEIGHT>
965.836
> <EXACT_MASS>
965.277188313
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
91.42027458938635
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxydodecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
0.68
> <JCHEM_LOGP>
-3.5043681049663546
> <ALOGPS_LOGS>
-2.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8334045176178497
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065
> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826
> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999984
> <JCHEM_REFRACTIVITY>
219.75940000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.89e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxydodecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB03936
> <GENERIC_NAME>
(S)-3-Hydroxydodecanoyl-CoA
$$$$