Mrv0541 08141218052D
34 33 0 0 0 0 999 V2000
-0.6628 -3.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1168 -4.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7404 -3.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5200 -3.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1436 -3.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9232 -3.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5468 -3.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3264 -3.3980 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
5.7296 -3.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3532 -2.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1327 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7564 -2.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5359 -2.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1596 -2.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1755 -0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4982 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7724 -0.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9660 -1.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3960 -0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3423 -2.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9391 -2.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7992 -0.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8746 -3.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2401 0.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0950 -3.1279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9092 -1.8613 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
12.8291 -0.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9928 -0.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7455 -1.7777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5628 -1.7777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3692 -1.2376 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.3909 -2.3178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4823 -4.2081 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 17 1 0 0 0 0
25 20 1 0 0 0 0
26 22 2 0 0 0 0
29 18 1 0 0 0 0
30 19 1 0 0 0 0
31 21 1 0 0 0 0
31 22 1 0 0 0 0
32 27 1 0 0 0 0
32 28 2 0 0 0 0
32 29 1 0 0 0 0
32 30 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>
M2MDB001559
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)OC(CO)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)31-21(17-24)19-30-32(27,28)29-18-20(25)16-23/h7-8,20-21,23-25H,2-6,9-19H2,1H3,(H,27,28)/p-1/b8-7+
> <INCHI_KEY>
ODSTWKSGFQDYQP-BQYQJAHWSA-M
> <FORMULA>
C22H42O9P
> <MOLECULAR_WEIGHT>
481.5372
> <EXACT_MASS>
481.256644454
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
52.93363057414565
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl (9E)-hexadec-9-enoate
> <ALOGPS_LOGP>
3.49
> <JCHEM_LOGP>
3.6540759603333335
> <ALOGPS_LOGS>
-5.00
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.593837531498309
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907783310204973
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633
> <JCHEM_POLAR_SURFACE_AREA>
145.57999999999998
> <JCHEM_REFRACTIVITY>
121.71239999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.99e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl (9E)-hexadec-9-enoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21150
> <GENERIC_NAME>
2-Acyl-sn-glycero-3-phosphoglycerol (N-C16:1)
$$$$