Mrv0541 08141218042D
30 29 0 0 0 0 999 V2000
8.4711 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1855 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3289 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0434 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7579 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4724 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1868 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9013 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6158 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3302 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0447 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7592 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4737 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1881 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0460 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4749 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7605 5.7158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.6171 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7605 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 6.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.6184 6.5408 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
25.3164 5.4138 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
24.4914 6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1894 5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9039 6.1283 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.7605 6.5408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
20 18 1 0 0 0 0
20 19 1 0 0 0 0
21 17 1 0 0 0 0
20 22 1 1 0 0 0
23 21 2 0 0 0 0
27 18 1 0 0 0 0
27 21 1 0 0 0 0
28 19 1 0 0 0 0
29 24 1 0 0 0 0
29 25 1 0 0 0 0
29 26 2 0 0 0 0
29 28 1 0 0 0 0
20 30 1 1 0 0 0
M CHG 2 24 -1 25 -1
M END
> <DATABASE_ID>
M2MDB001540
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCC)COP([O-])([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C21H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h20,22H,2-19H2,1H3,(H2,24,25,26)/p-2/t20-/m1/s1
> <INCHI_KEY>
LAYXSTYJRSVXIH-HXUWFJFHSA-L
> <FORMULA>
C21H41O7P
> <MOLECULAR_WEIGHT>
436.5198
> <EXACT_MASS>
436.258990178
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
50.35650995668004
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-(phosphonatooxy)propyl octadecanoate
> <ALOGPS_LOGP>
5.70
> <JCHEM_LOGP>
5.847611178333334
> <ALOGPS_LOGS>
-5.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.531115837556444
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.505317785248875
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4039997949880556
> <JCHEM_POLAR_SURFACE_AREA>
118.95000000000002
> <JCHEM_REFRACTIVITY>
111.93899999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.55e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-(phosphonatooxy)propyl octadecanoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21131
> <GENERIC_NAME>
1-Octadecanoyl-sn-glycerol 3-phosphate
$$$$