Mrv0541 02231221482D
49 48 0 0 1 0 999 V2000
17.7817 -11.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0765 -11.4517 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3713 -11.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4869 -11.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6662 -11.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0765 -12.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1921 -11.0446 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.5993 -11.7498 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
18.7850 -10.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8973 -10.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6025 -11.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3077 -10.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0129 -11.0446 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
21.6057 -11.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6066 -10.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7181 -11.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6633 -11.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3778 -11.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0923 -11.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8068 -11.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5213 -11.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2357 -11.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9502 -11.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6647 -11.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3792 -11.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0937 -11.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8082 -11.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5227 -11.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2372 -11.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9517 -11.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9517 -10.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6540 -12.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3686 -12.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0832 -12.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7978 -12.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5124 -12.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2271 -12.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9417 -12.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6563 -12.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3652 -12.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0741 -12.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7887 -12.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5033 -12.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2180 -12.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9326 -12.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6472 -12.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3618 -12.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3618 -13.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8951 -12.1593 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 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 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 48 2 0 0 0 0
47 6 1 0 0 0 0
2 49 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
YMDB01177
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C38H74NO8P/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/h16,18,36H,6-15,17,19-35H2,1-5H3/b18-16-/t36-/m1/s1
> <INCHI_KEY>
XGGMHQYOVYWRLV-IZNHTBNISA-N
> <FORMULA>
C38H74NO8P
> <MOLECULAR_WEIGHT>
703.9698
> <EXACT_MASS>
703.515204861
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
85.21158864338057
> <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-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
4.90
> <JCHEM_LOGP>
6.8627373925282535
> <ALOGPS_LOGS>
-7.34
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
207.77970000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.44e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lecithin
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01177
> <GENERIC_NAME>
PC(14:0/16:1(9Z))
> <SYNONYMS>
1-myristoyl-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(14:0/16:1); GPCho(14:0/16:1n7); GPCho(14:0/16:1w7); GPCho(30:1); Lecithin; Lecithins; O3-Phosphatidyl-L-serine; PC(14:0/16:1); PC(14:0/16:1n7); PC(14:0/16:1w7); PC(30:1); Phosphatidyl-L-serine; phosphatidyl-L-serines; Phosphatidyl-N-trimethylethanolamine; Phosphatidylcholine; Phosphatidylcholine(14:0/16:1); Phosphatidylcholine(14:0/16:1n7); Phosphatidylcholine(14:0/16:1w7); Phosphatidylcholine(30:1)
$$$$