PC(18:0/18:1(9Z))
Mrv1652303192020102D
55 54 0 0 0 0 999 V2000
-3.8021 0.3608 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 -0.3555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7950 -0.3555 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
1.1844 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
-5.2263 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9404 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6545 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
-8.7969 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5110 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2251 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9392 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6534 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3675 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0816 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7957 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5098 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2240 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9381 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6522 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5095 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5095 -1.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2237 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9378 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6519 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3660 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0801 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7943 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5084 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2225 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0475 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7616 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4758 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1899 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9040 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6181 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3322 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0464 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7605 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 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
7 6 1 0 0 0 0
8 7 1 0 0 0 0
7 9 1 1 0 0 0
6 1 1 0 0 0 0
2 8 1 0 0 0 0
7 10 1 6 0 0 0
1 18 1 0 0 0 0
10 37 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
11 3 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
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
37 38 2 0 0 0 0
37 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 2 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 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
M CHG 2 5 -1 14 1
M END
> <DATABASE_ID>
YMDB01189
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,42H,6-20,22,24-41H2,1-5H3/b23-21-/t42-/m1/s1
> <INCHI_KEY>
ATHVAWFAEPLPPQ-VRDBWYNSSA-N
> <FORMULA>
C44H86NO8P
> <MOLECULAR_WEIGHT>
788.1293
> <EXACT_MASS>
787.609105245
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
140
> <JCHEM_AVERAGE_POLARIZABILITY>
97.78683726553342
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl phosphono]oxy}ethyl)azanium
> <ALOGPS_LOGP>
5.89
> <JCHEM_LOGP>
9.53014938252825
> <ALOGPS_LOGS>
-7.64
> <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>
235.38570000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.95e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl phosphono]oxy}ethyl)azanium
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01189
> <GENERIC_NAME>
PC(18:0/18:1(9Z))
> <SYNONYMS>
1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine; 1,2-Diacyl-sn-glycero-3-phosphocholine; 3-O-sn-Phosphatidyl-L-serine; 3-sn-Phosphatidylcholine; Choline phosphatide; GPCho(18:0/18:1); GPCho(18:0/18:1n9); GPCho(18:0/18:1w9); GPCho(36:1); Lecithin; Lecithins; O3-Phosphatidyl-L-serine; PC(18:0/18:1); PC(18:0/18:1n9); PC(18:0/18:1w9); PC(36:1); Phosphatidyl-L-serine; phosphatidyl-L-serines; Phosphatidyl-N-trimethylethanolamine; Phosphatidylcholine; Phosphatidylcholine(18:0/18:1); Phosphatidylcholine(18:0/18:1n9); Phosphatidylcholine(18:0/18:1w9); Phosphatidylcholine(36:1)
$$$$