Mrv0541 02231221592D
53 52 0 0 1 0 999 V2000
17.5359 -9.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8306 -9.7033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1255 -9.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2410 -9.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4203 -9.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8306 -10.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9462 -9.2962 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.3534 -10.0013 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
18.5391 -8.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6514 -8.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3565 -9.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0618 -8.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7669 -9.2962 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
21.3598 -10.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4195 -8.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4721 -9.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5598 -9.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2742 -9.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9887 -9.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7032 -9.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4176 -9.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1322 -9.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8466 -9.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5611 -9.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2756 -9.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9900 -9.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7045 -9.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4190 -9.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1335 -9.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8480 -9.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5624 -9.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2769 -9.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9914 -9.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7059 -9.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7059 -8.4658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3991 -10.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1136 -10.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8281 -10.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5426 -10.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2570 -10.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9715 -10.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6860 -10.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4004 -10.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1149 -10.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8294 -10.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5438 -10.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2583 -10.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9728 -10.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6872 -10.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4017 -10.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1162 -10.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1162 -11.7551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6787 -10.2537 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
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 1 0 0 0 0
32 31 1 0 0 0 0
33 32 1 0 0 0 0
34 33 1 0 0 0 0
35 34 2 0 0 0 0
5 34 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 2 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 50 1 0 0 0 0
50 51 1 0 0 0 0
51 6 1 0 0 0 0
51 52 2 0 0 0 0
2 53 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
YMDB01889
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h17,19,40H,6-16,18,20-39H2,1-5H3/b19-17-/t40-/m1/s1
> <INCHI_KEY>
QRSPNOMDLRZDPG-QCFYSATCSA-N
> <FORMULA>
C42H82NO8P
> <MOLECULAR_WEIGHT>
760.0761
> <EXACT_MASS>
759.577805117
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
93.14650184164391
> <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-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.59
> <JCHEM_LOGP>
8.641012052528252
> <ALOGPS_LOGS>
-7.60
> <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>
226.18370000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.06e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lecithin
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01889
> <GENERIC_NAME>
PC(18:0/16:1(9Z))
> <SYNONYMS>
1-stearoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine; GPCho(18:0/16:1); GPCho(18:0/16:1n7); GPCho(18:0/16:1w7); Lecithin; PC(18:0/16:1); PC(18:0/16:1n7); PC(18:0/16:1w7); PC(34:1); Phosphatidylcholine(18:0/16:1); Phosphatidylcholine(18:0/16:1n7); Phosphatidylcholine(18:0/16:1w7); Phosphatidylcholine(34:1); GPCho(34:1)
$$$$