Mrv0541 08141218052D
30 29 0 0 0 0 999 V2000
2.1272 7.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9291 6.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5235 6.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3254 5.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9199 4.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7217 4.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3162 3.5163 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
12.6296 -0.4879 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
8.8646 2.1434 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
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
13.4223 -0.2591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6573 2.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4775 2.4866 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
10.0760 -0.1672 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
11.2201 1.0218 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
4.1088 3.7451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3254 2.4866 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
15 14 1 0 0 0 0
18 16 1 0 0 0 0
18 17 1 0 0 0 0
19 13 1 0 0 0 0
20 14 1 0 0 0 0
21 16 1 0 0 0 0
22 19 2 0 0 0 0
25 15 1 0 0 0 0
26 17 1 0 0 0 0
27 18 1 0 0 0 0
27 19 1 0 0 0 0
28 23 1 0 0 0 0
28 24 2 0 0 0 0
28 25 1 0 0 0 0
28 26 1 0 0 0 0
29 7 1 0 0 0 0
30 8 1 0 0 0 0
M CHG 2 22 1 23 -1
M RAD 2 20 3 22 2
M END
> <DATABASE_ID>
M2MDB001550
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCC(=[O+])OC(CO)COP([O-])(=O)OCC[N]
> <INCHI_IDENTIFIER>
InChI=1S/C19H36NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)27-18(16-21)17-26-28(23,24)25-15-14-20/h7-8,18,21H,2-6,9-17H2,1H3,(H,23,24)/q+1/p-1/b8-7+
> <INCHI_KEY>
HKCNGLIGQOJKHG-BQYQJAHWSA-M
> <FORMULA>
C19H35NO7P
> <MOLECULAR_WEIGHT>
420.4575
> <EXACT_MASS>
420.215113991
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
46.292493916835284
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
{2-[(3-hydroxy-2-{[(7E)-1-(λ³-oxidanyliumylidene)tetradec-7-en-1-yl]oxy}propyl phosphonato)oxy]ethyl}azanylidene
> <ALOGPS_LOGP>
3.98
> <JCHEM_LOGP>
2.4037946781875563
> <ALOGPS_LOGS>
-3.84
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.283887912587154
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8744572379820568
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1129600199213154
> <JCHEM_POLAR_SURFACE_AREA>
105.12000000000002
> <JCHEM_REFRACTIVITY>
106.68329999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.81e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{2-[(3-hydroxy-2-{[(7E)-1-(λ³-oxidanyliumylidene)tetradec-7-en-1-yl]oxy}propyl phosphonato)oxy]ethyl}azanylidene
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21141
> <GENERIC_NAME>
2-Acyl-sn-glycero-3-phosphoethanolamine (N-C14:1)
$$$$