Mrv0541 02231221502D
49 48 0 0 1 0 999 V2000
17.5653 -7.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8601 -7.5229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1549 -7.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2705 -7.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4498 -7.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8601 -8.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9757 -7.1158 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.3828 -7.8209 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
18.5686 -6.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6808 -6.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3860 -7.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0912 -6.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7964 -7.1158 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
21.3892 -7.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4490 -6.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5015 -7.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4471 -7.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1616 -7.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8760 -7.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5905 -7.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3050 -7.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0195 -7.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7340 -7.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4484 -7.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1629 -7.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8774 -7.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5918 -7.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3063 -7.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0208 -7.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7353 -7.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7353 -6.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4286 -8.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1431 -8.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8575 -8.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5720 -8.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2865 -8.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0010 -8.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7154 -8.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4299 -8.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1444 -8.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8588 -8.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5733 -8.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2878 -8.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0022 -8.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7167 -8.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4312 -8.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1456 -8.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1456 -9.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4332 -8.1028 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
1 4 1 0 0 0 0
3 5 1 0 0 0 0
2 6 1 6 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
10 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
13 15 1 0 0 0 0
13 16 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 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 5 1 0 0 0 0
30 31 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 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 6 1 0 0 0 0
47 48 2 0 0 0 0
2 49 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
YMDB01178
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCC\C=C/CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C=C/CCCC)COP([O-])(=O)OCC[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C38H72NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h13,15-16,18,36H,6-12,14,17,19-35H2,1-5H3/b15-13-,18-16-/t36-/m1/s1
> <INCHI_KEY>
RUTXZOOOUKHIRR-KQGJYXFZSA-N
> <FORMULA>
C38H72NO8P
> <MOLECULAR_WEIGHT>
701.9539
> <EXACT_MASS>
701.499554797
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
83.63070385243527
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
4.76
> <JCHEM_LOGP>
6.500815735861586
> <ALOGPS_LOGS>
-7.35
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169755
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
208.89630000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.40e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lecithin
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01178
> <GENERIC_NAME>
PC(14:1(9Z)/16:1(9Z))
> <SYNONYMS>
1-myristoleoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine; 1,2-Diacyl-sn-glycero-3-phosphocholine; 3-O-sn-Phosphatidyl-L-serine; 3-sn-Phosphatidylcholine; Choline phosphatide; GPCho(14:1/16:1); GPCho(14:1n5/16:1n7); GPCho(14:1w5/16:1w7); GPCho(30:2); Lecithin; Lecithins; O3-Phosphatidyl-L-serine; PC(14:1/16:1); PC(14:1n5/16:1n7); PC(14:1w5/16:1w7); PC(30:2); Phosphatidyl-L-serine; phosphatidyl-L-serines; Phosphatidyl-N-trimethylethanolamine; Phosphatidylcholine; Phosphatidylcholine(14:1/16:1); Phosphatidylcholine(14:1n5/16:1n7); Phosphatidylcholine(14:1w5/16:1w7); Phosphatidylcholine(30:2)
$$$$