Mrv0541 02251206282D
54 53 0 0 1 0 999 V2000
4.7073 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4217 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1362 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8507 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5651 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2796 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9941 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7086 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4230 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1375 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5664 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2809 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9954 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7099 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4243 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4243 5.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1388 6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8533 6.4302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.5677 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2822 6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9967 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9967 7.6677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7112 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4256 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1401 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8546 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5690 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2835 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9980 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7124 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4269 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1414 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1414 7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8559 8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8559 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5703 9.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5703 10.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2848 10.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2848 11.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8533 5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5677 5.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5677 4.3677 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.7427 4.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3927 4.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5677 3.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2822 3.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2822 2.3052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.5677 1.8927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.9967 1.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7112 2.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9967 1.0677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8533 7.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5677 2.7177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
7 6 1 4 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 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
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
19 18 1 6 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 2 0 0 0 0
22 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
31 30 1 4 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
34 33 1 4 0 0 0
34 35 2 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
19 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
43 45 2 0 0 0 0
43 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 1 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 2 0 0 0 0
19 53 1 1 0 0 0
48 54 1 6 0 0 0
M END
> <DATABASE_ID>
FDB029015
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCC)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C40H72NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,36-37H,3-10,12,15,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/t36-,37+/m1/s1
> <INCHI_KEY>
QFGBUBRLCJWGHL-AARKOHAPSA-N
> <FORMULA>
C40H72NO10P
> <MOLECULAR_WEIGHT>
757.9741
> <EXACT_MASS>
757.489384041
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
89.28359309172012
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2-(hexadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid
> <ALOGPS_LOGP>
4.56
> <JCHEM_LOGP>
9.296879125565939
> <ALOGPS_LOGS>
-6.88
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.178396015655449
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787528
> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850061
> <JCHEM_POLAR_SURFACE_AREA>
171.67999999999998
> <JCHEM_REFRACTIVITY>
209.3856
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.88e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-2-(hexadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxy(hydroxy)phosphoryl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029015
> <GENERIC_NAME>
PS(18:2(9Z,12Z)/16:1(9Z))
$$$$