PC(15:0/18:1(12Z)-2OH(9,10))
Mrv1652309142108262D
54 53 0 0 1 0 999 V2000
-3.8020 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9591 0.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2447 0.7720 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.6571 1.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1679 0.0575 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.0969 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 0.3590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6679 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 -0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7950 -0.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4699 1.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1843 0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8988 1.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6132 0.7721 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
2.2007 0.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2744 1.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3277 0.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5121 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5121 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2262 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9403 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6544 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3686 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0827 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7968 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5109 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2250 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9391 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6532 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3673 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0815 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7956 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5097 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5095 -1.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5095 -1.9679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2236 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9377 -1.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6518 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3660 -1.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0801 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7942 -1.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5083 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2225 -1.1965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2225 -1.9679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9366 -0.7834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9366 -0.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6507 -1.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3648 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1898 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9039 -1.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6180 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3321 -1.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0462 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7604 -1.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
3 2 1 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
6 1 1 0 0 0 0
7 6 1 0 0 0 0
7 9 1 1 0 0 0
7 10 1 0 0 0 0
8 7 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 3 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
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 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 6 0 0 0
43 45 1 0 0 0 0
45 46 1 6 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 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 53 1 0 0 0 0
53 54 1 0 0 0 0
M CHG 2 5 -1 14 1
M END
> <DATABASE_ID>
HMDB0285846
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC[C@H](O)[C@@H](O)C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C41H80NO10P/c1-6-8-10-12-14-15-16-17-18-19-23-27-31-40(45)49-35-37(36-51-53(47,48)50-34-33-42(3,4)5)52-41(46)32-28-24-20-22-26-30-39(44)38(43)29-25-21-13-11-9-7-2/h21,25,37-39,43-44H,6-20,22-24,26-36H2,1-5H3/b25-21-/t37-,38+,39+/m1/s1
> <INCHI_KEY>
HMCWTPOLFIEWAK-OCJLHQHYSA-N
> <FORMULA>
C41H80NO10P
> <MOLECULAR_WEIGHT>
778.062
> <EXACT_MASS>
777.551984778
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
133
> <JCHEM_AVERAGE_POLARIZABILITY>
94.02303892473006
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-{[(9S,10S,12Z)-9,10-dihydroxyoctadec-12-enoyl]oxy}-3-(pentadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
4.27
> <JCHEM_LOGP>
5.734821253528255
> <ALOGPS_LOGS>
-7.13
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.874418489656968
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064464985
> <JCHEM_PKA_STRONGEST_BASIC>
-3.148519607080269
> <JCHEM_POLAR_SURFACE_AREA>
151.64999999999998
> <JCHEM_REFRACTIVITY>
224.61370000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.16e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-{[(9S,10S,12Z)-9,10-dihydroxyoctadec-12-enoyl]oxy}-3-(pentadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
$$$$