Mrv0541 08141218052D
34 33 0 0 0 0 999 V2000
8.4784 -5.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2310 -6.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6526 -6.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3216 -5.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0742 -5.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7432 -5.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4958 -5.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1647 -5.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9174 -5.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5863 -5.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3389 -5.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0079 -4.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7605 -5.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4295 -4.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1821 -5.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8511 -4.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9590 -3.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1089 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5374 -4.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6942 -4.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2064 -3.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0253 -4.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6037 -5.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6280 -3.4949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4399 -6.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.1228 -2.8190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6873 -5.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5986 -4.9364 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
23.6330 -3.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7848 -3.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4468 -4.7502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2727 -4.5571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1158 -4.2674 0.0000 P 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 1 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
16 15 1 0 0 0 0
17 16 1 0 0 0 0
22 18 1 0 0 0 0
22 20 1 0 0 0 0
23 19 1 0 0 0 0
23 21 1 0 0 0 0
24 17 1 0 0 0 0
25 18 1 0 0 0 0
26 19 1 0 0 0 0
27 22 1 0 0 0 0
28 24 2 0 0 0 0
31 20 1 0 0 0 0
32 21 1 0 0 0 0
33 23 1 0 0 0 0
33 24 1 0 0 0 0
34 29 1 0 0 0 0
34 30 2 0 0 0 0
34 31 1 0 0 0 0
34 32 1 0 0 0 0
M CHG 1 29 -1
M END
> <DATABASE_ID>
M2MDB001560
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC(CO)COP([O-])(=O)OCC(O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C24H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h22-23,25-27H,2-21H2,1H3,(H,29,30)/p-1
> <INCHI_KEY>
ZYKIFISVQNGKFE-UHFFFAOYSA-M
> <FORMULA>
C24H48O9P
> <MOLECULAR_WEIGHT>
511.6063
> <EXACT_MASS>
511.303594646
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
58.19196027366934
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl octadecanoate
> <ALOGPS_LOGP>
4.37
> <JCHEM_LOGP>
4.905134947000001
> <ALOGPS_LOGS>
-5.35
> <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>
129.79779999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.36e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl octadecanoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21151
> <GENERIC_NAME>
2-Acyl-sn-glycero-3-phosphoglycerol (N-C18:0)
$$$$