Mrv0541 08141218052D
32 31 0 0 0 0 999 V2000
-1.8359 -3.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0433 -3.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4488 -3.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3438 -3.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9383 -2.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 -3.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3254 -2.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1180 -2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5051 -2.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0996 -1.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8922 -2.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4867 -1.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4223 0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8646 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0352 -0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2609 -0.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6296 0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6665 -1.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2794 -1.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0167 0.8312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2701 -2.7154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4315 1.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4775 -2.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2201 -1.0218 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
10.0760 0.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2425 0.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0536 -0.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8738 -1.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6481 -0.4273 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.1272 -1.6858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3162 -3.5163 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 2 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
18 14 1 0 0 0 0
18 16 1 0 0 0 0
19 15 1 0 0 0 0
19 17 1 0 0 0 0
20 13 1 0 0 0 0
21 14 1 0 0 0 0
22 15 1 0 0 0 0
23 18 1 0 0 0 0
24 20 2 0 0 0 0
27 16 1 0 0 0 0
28 17 1 0 0 0 0
29 19 1 0 0 0 0
29 20 1 0 0 0 0
30 25 1 0 0 0 0
30 26 2 0 0 0 0
30 27 1 0 0 0 0
30 28 1 0 0 0 0
31 7 1 0 0 0 0
32 8 1 0 0 0 0
M CHG 1 25 -1
M END
> <DATABASE_ID>
M2MDB001557
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCC(=O)OC(CO)COP([O-])(=O)OCC(O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C20H39O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)29-19(15-22)17-28-30(25,26)27-16-18(23)14-21/h7-8,18-19,21-23H,2-6,9-17H2,1H3,(H,25,26)/p-1/b8-7+
> <INCHI_KEY>
BHICCPXVDIQMCF-BQYQJAHWSA-M
> <FORMULA>
C20H38O9P
> <MOLECULAR_WEIGHT>
453.4841
> <EXACT_MASS>
453.225344326
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
48.71285456749565
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl (7E)-tetradec-7-enoate
> <ALOGPS_LOGP>
2.67
> <JCHEM_LOGP>
2.764938630333334
> <ALOGPS_LOGS>
-3.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.593837531498306
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907783310204973
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633
> <JCHEM_POLAR_SURFACE_AREA>
145.57999999999998
> <JCHEM_REFRACTIVITY>
112.51039999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.50e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl (7E)-tetradec-7-enoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21148
> <GENERIC_NAME>
2-Acyl-sn-glycero-3-phosphoglycerol (N-C14:1)
$$$$