Mrv0541 08141218042D
34 33 0 0 0 0 999 V2000
2.0921 7.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 6.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 5.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5211 5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5211 4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 4.0954 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
17.0960 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
15.6671 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
16.3815 3.6829 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
17.8105 3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3815 4.5079 0.0000 O 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 0 0 0 0 0 0 0 0 0 0 0
14.6506 2.5559 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
13.8256 3.9849 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
4.9500 4.5079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5211 2.8579 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
20 16 1 0 0 0 0
20 18 1 0 0 0 0
21 17 1 0 0 0 0
21 19 1 0 0 0 0
22 15 1 0 0 0 0
23 16 1 0 0 0 0
24 20 1 0 0 0 0
25 21 1 0 0 0 0
26 22 2 0 0 0 0
29 17 1 0 0 0 0
29 22 1 0 0 0 0
30 18 1 0 0 0 0
31 19 1 0 0 0 0
32 27 1 0 0 0 0
32 28 2 0 0 0 0
32 30 1 0 0 0 0
32 31 1 0 0 0 0
33 7 1 0 0 0 0
34 8 1 0 0 0 0
M CHG 1 27 -1
M END
> <DATABASE_ID>
M2MDB001533
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC(O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C22H43O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h7-8,20-21,23-25H,2-6,9-19H2,1H3,(H,27,28)/p-1/b8-7+
> <INCHI_KEY>
JSKJPUCKVIJTKI-BQYQJAHWSA-M
> <FORMULA>
C22H42O9P
> <MOLECULAR_WEIGHT>
481.5372
> <EXACT_MASS>
481.256644454
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
53.135448603008285
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-hydroxypropyl (9E)-hexadec-9-enoate
> <ALOGPS_LOGP>
3.52
> <JCHEM_LOGP>
3.6540759603333335
> <ALOGPS_LOGS>
-5.07
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.347338041770165
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8910572097593832
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483553
> <JCHEM_POLAR_SURFACE_AREA>
145.57999999999998
> <JCHEM_REFRACTIVITY>
121.71239999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.27e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-hydroxypropyl (9E)-hexadec-9-enoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21124
> <GENERIC_NAME>
1-Acyl-sn-glycero-3-phosphoglycerol (N-C16:1)
$$$$