Mrv0541 02241201212D
52 51 0 0 1 0 999 V2000
23.5989 -5.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9239 -5.7429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.2487 -5.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3109 -5.7526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5736 -5.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3970 -6.5225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5116 -6.5522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.0181 -5.3445 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.4316 -6.0459 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
24.6043 -4.6431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7195 -4.9309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4259 -5.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1330 -4.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8451 -5.3273 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
27.4400 -6.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2501 -4.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5569 -5.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5365 -6.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2509 -6.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9654 -6.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6799 -6.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3943 -6.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1089 -6.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8233 -6.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5378 -6.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2523 -6.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9667 -6.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6812 -6.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3957 -6.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1102 -6.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8247 -6.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5392 -6.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2536 -6.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9681 -6.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6826 -6.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6826 -7.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1421 -5.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8565 -5.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5710 -5.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2855 -5.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9999 -5.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7144 -5.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4289 -5.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1434 -5.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8578 -5.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5723 -5.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2868 -5.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0012 -5.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7157 -5.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4302 -5.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1446 -5.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8591 -5.3304 0.0000 C 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 1 1 0 0 0 0
5 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 1 0 0 0
4 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 2 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 2 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 1 0 0 0 0
32 31 1 0 0 0 0
33 32 1 0 0 0 0
34 33 1 0 0 0 0
35 34 1 0 0 0 0
36 35 2 0 0 0 0
6 35 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 5 1 0 0 0 0
M CHG 2 9 -1 14 1
M END
> <DATABASE_ID>
YMDB02215
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCCCCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,41H,6-13,15,17-19,21,23-40H2,1-5H3/b16-14-,22-20-/t41-/m1/s1
> <INCHI_KEY>
IQACMFWAGALEAQ-WESJWMGVSA-N
> <FORMULA>
C42H82NO7P
> <MOLECULAR_WEIGHT>
744.0767
> <EXACT_MASS>
743.582890495
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
92.68268564488336
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadecyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.86
> <JCHEM_LOGP>
8.659885991861586
> <ALOGPS_LOGS>
-7.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607479245658
> <JCHEM_PKA_STRONGEST_BASIC>
-4.141001335677688
> <JCHEM_POLAR_SURFACE_AREA>
94.12
> <JCHEM_REFRACTIVITY>
227.54570000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.41e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(hexadecyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB02215
> <GENERIC_NAME>
PC(O-16:0/18:2(9Z,12Z))
> <SYNONYMS>
[(2R)-3-hexadecoxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-trimethylazaniumylethyl phosphate; 2-(9Z,12Z-Octadecadienoyl)-1-hexadecyl-sn-glycero-3-phosphocholine; 1-hexadecyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine; PC(16:0e/18:2(9Z,12Z))
$$$$