Mrv1652303262014172D
68 70 0 0 0 0 999 V2000
-27.2006 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-26.4862 7.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-25.7717 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-25.0572 7.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-24.3427 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.6283 7.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.9138 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.1993 7.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.4849 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.7704 7.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.0559 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.3414 7.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.6270 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9125 7.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1980 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4836 7.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4836 6.7971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.7691 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0546 7.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0546 6.7971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3401 8.0346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-13.6257 7.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9112 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1967 7.6221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.4823 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4823 8.8596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7678 7.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0533 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3389 7.6221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6244 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6244 8.8596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9099 7.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9099 6.7971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1954 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7829 7.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6079 8.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4810 8.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7665 8.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0520 8.4471 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.6395 7.7326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3376 8.8596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6231 8.4471 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.0356 7.7326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9086 8.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1941 8.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4797 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7260 8.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1740 7.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5865 7.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2509 6.2889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3934 7.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0065 6.6620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7911 6.9170 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.5362 7.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6465 7.8433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1986 7.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9522 7.5657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8660 8.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0590 8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8041 9.3423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3561 9.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1631 9.7839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4180 8.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2250 8.8278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4645 9.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2106 9.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0461 6.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5758 7.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
48 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
51 46 1 0 0 0 0
59 55 1 0 0 0 0
63 58 1 0 0 0 0
65 39 1 0 0 0 0
66 42 1 0 0 0 0
67 53 1 0 0 0 0
68 53 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001510
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)
> <INCHI_KEY>
WZMAIEGYXCOYSH-UHFFFAOYSA-N
> <FORMULA>
C39H70N7O18P3S
> <MOLECULAR_WEIGHT>
1049.995
> <EXACT_MASS>
1049.371088697
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
138
> <JCHEM_AVERAGE_POLARIZABILITY>
105.06970860351608
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
2.19
> <JCHEM_LOGP>
0.2566356418520396
> <ALOGPS_LOGS>
-2.80
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.900120734776186
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398175
> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904
> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999996
> <JCHEM_REFRACTIVITY>
247.36540000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.66e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21101
> <GENERIC_NAME>
(S)-3-Hydroxyoctadecanoyl-CoA
$$$$