Mrv0541 02231221542D
51 50 0 0 1 0 999 V2000
14.9529 -9.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2476 -9.9782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5425 -9.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6580 -9.9782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8373 -9.9782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2476 -10.7925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3632 -9.5711 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.7704 -10.2763 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
15.9561 -8.8659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0683 -9.1640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7735 -9.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4787 -9.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1839 -9.5711 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
18.7767 -10.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8365 -8.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8891 -9.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 -9.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1203 -9.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8347 -9.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5492 -9.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2637 -9.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9781 -9.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6926 -9.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4071 -9.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1216 -9.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8360 -9.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5505 -9.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2650 -9.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9794 -9.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6939 -9.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4084 -9.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1228 -9.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1228 -8.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8161 -11.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5306 -10.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2451 -11.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9595 -10.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6740 -11.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3885 -10.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1029 -11.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8174 -11.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5319 -10.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2463 -11.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9608 -10.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6753 -11.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3898 -10.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1042 -11.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8187 -10.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5332 -11.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5332 -12.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2234 -10.5286 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 31 1 0 0 0 0
31 32 1 0 0 0 0
32 5 1 0 0 0 0
32 33 2 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 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 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 6 1 0 0 0 0
49 50 2 0 0 0 0
2 51 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
YMDB01181
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,38H,6-16,18,20-37H2,1-5H3/b19-17-/t38-/m1/s1
> <INCHI_KEY>
QIBZFHLFHCIUOT-NPBIGWJUSA-N
> <FORMULA>
C40H78NO8P
> <MOLECULAR_WEIGHT>
732.023
> <EXACT_MASS>
731.546504989
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
89.46332041135862
> <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-(hexadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.25
> <JCHEM_LOGP>
7.751874722528251
> <ALOGPS_LOGS>
-7.47
> <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>
216.98170000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.66e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lecithin
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01181
> <GENERIC_NAME>
PC(16:0/16:1(9Z))
> <SYNONYMS>
1-palmitoyl-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(16:0/16:1); GPCho(16:0/16:1n7); GPCho(16:0/16:1w7); GPCho(32:1); Lecithin; Lecithins; O3-Phosphatidyl-L-serine; PC(16:0/16:1); PC(16:0/16:1n7); PC(16:0/16:1w7); PC(32:1); Phosphatidyl-L-serine; phosphatidyl-L-serines; Phosphatidyl-N-trimethylethanolamine; Phosphatidylcholine; Phosphatidylcholine(16:0/16:1); Phosphatidylcholine(16:0/16:1n7); Phosphatidylcholine(16:0/16:1w7); Phosphatidylcholine(32:1)
$$$$