Mrv0541 08141218032D
32 31 0 0 0 0 999 V2000
-0.7658 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0513 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6632 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3776 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5211 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3815 -3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6671 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8092 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0960 -3.2704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 -2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 -4.0954 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
13.8256 -3.9849 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
14.6506 -2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 -2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9526 -3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5237 -2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2381 -3.2704 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.5211 -2.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 -4.0954 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
14 13 1 0 0 0 0
15 14 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 15 1 0 0 0 0
22 16 1 0 0 0 0
23 20 1 0 0 0 0
24 21 2 0 0 0 0
27 18 1 0 0 0 0
27 21 1 0 0 0 0
28 17 1 0 0 0 0
29 19 1 0 0 0 0
30 25 1 0 0 0 0
30 26 2 0 0 0 0
30 28 1 0 0 0 0
30 29 1 0 0 0 0
31 7 1 0 0 0 0
32 8 1 0 0 0 0
M CHG 2 24 1 25 -1
M RAD 2 22 3 24 2
M END
> <DATABASE_ID>
M2MDB001526
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCC(=[O+])OCC(O)COP([O-])(=O)OCC[N]
> <INCHI_IDENTIFIER>
InChI=1S/C21H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h7-8,20,23H,2-6,9-19H2,1H3,(H,25,26)/q+1/p-1/b8-7+
> <INCHI_KEY>
CPSHTZILDYABSV-BQYQJAHWSA-M
> <FORMULA>
C21H39NO7P
> <MOLECULAR_WEIGHT>
448.5106
> <EXACT_MASS>
448.246414119
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
50.51480732135134
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
{2-[(2-hydroxy-3-{[(9E)-1-(λ³-oxidanyliumylidene)hexadec-9-en-1-yl]oxy}propyl phosphonato)oxy]ethyl}azanylidene
> <ALOGPS_LOGP>
4.78
> <JCHEM_LOGP>
3.2929320081875564
> <ALOGPS_LOGS>
-4.58
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.348522618954924
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8871345027375703
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5383199990294774
> <JCHEM_POLAR_SURFACE_AREA>
105.12000000000002
> <JCHEM_REFRACTIVITY>
115.88529999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.33e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{2-[(2-hydroxy-3-{[(9E)-1-(λ³-oxidanyliumylidene)hexadec-9-en-1-yl]oxy}propyl phosphonato)oxy]ethyl}azanylidene
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21117
> <GENERIC_NAME>
1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:1)
$$$$