Mrv1652303302020112D
54 53 0 0 1 0 999 V2000
15.3730 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0875 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8020 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5164 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2309 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9454 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6599 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3743 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0888 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8033 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5177 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2322 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9467 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6612 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3756 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0901 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0901 8.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.8046 9.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5190 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2335 9.7006 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
28.2335 10.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5190 10.9381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5190 11.7631 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
28.3440 11.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.6940 11.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5190 12.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.8046 13.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8046 13.8256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
27.5190 14.2381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.0901 14.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3756 13.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.0901 15.0631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.9480 9.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.6624 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6624 10.5256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.3769 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0914 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8059 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5203 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2348 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9493 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6637 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3782 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0927 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8072 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8072 10.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5216 10.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5216 11.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2361 12.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2361 13.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9506 13.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9506 14.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9480 10.1131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.5191 13.4131 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
6 7 1 0 0 0 0
7 8 1 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
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
23 25 2 0 0 0 0
23 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
20 33 1 6 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 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 1 0 0 0 0
41 42 1 0 0 0 0
43 42 1 4 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
46 45 1 4 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
20 53 1 1 0 0 0
28 54 1 6 0 0 0
M END
> <DATABASE_ID>
FDB028976
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37H,3-10,12,14-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/t36-,37+/m1/s1
> <INCHI_KEY>
ZGNVQERQNSXHHO-AARKOHAPSA-N
> <FORMULA>
C40H74NO10P
> <MOLECULAR_WEIGHT>
759.99
> <EXACT_MASS>
759.505034105
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
126
> <JCHEM_AVERAGE_POLARIZABILITY>
91.22609491763872
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-3-(hexadecanoyloxy)-2-(octadeca-9,12-dienoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid
> <ALOGPS_LOGP>
4.63
> <JCHEM_LOGP>
9.658800782232605
> <ALOGPS_LOGS>
-6.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.1783960156554496
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787514
> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063
> <JCHEM_POLAR_SURFACE_AREA>
171.67999999999998
> <JCHEM_REFRACTIVITY>
208.26899999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.69e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-3-(hexadecanoyloxy)-2-(octadeca-9,12-dienoyloxy)propoxy(hydroxy)phosphoryl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028976
> <GENERIC_NAME>
PS(16:0/18:2(9Z,12Z))
$$$$