Mrv0541 02251206042D
56 55 0 0 1 0 999 V2000
5.4217 10.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1362 10.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1362 9.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8507 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8507 8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5651 7.6677 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
26.1414 9.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1414 10.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4269 10.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7124 10.1427 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
6 5 1 4 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
9 8 1 4 0 0 0
9 10 2 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 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
21 20 1 6 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 2 0 0 0 0
24 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
33 32 1 4 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
36 35 1 4 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
39 38 1 4 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
21 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
45 47 2 0 0 0 0
45 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 1 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 2 0 0 0 0
21 55 1 1 0 0 0
50 56 1 6 0 0 0
M END
> <DATABASE_ID>
FDB029029
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCCCCC)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C42H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,38-39H,3-4,6,8-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39+/m1/s1
> <INCHI_KEY>
AWEPSNSNLDEOBY-RGULYWFUSA-N
> <FORMULA>
C42H72NO10P
> <MOLECULAR_WEIGHT>
781.9955
> <EXACT_MASS>
781.489384041
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
90.12216799420862
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-3-(octadeca-9,12,15-trienoyloxy)-2-(octadeca-9,12-dienoyloxy)propoxy]phosphoryl}oxy)propanoic acid
> <ALOGPS_LOGP>
4.68
> <JCHEM_LOGP>
9.462173142232608
> <ALOGPS_LOGS>
-6.92
> <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>
220.82080000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.40e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy(2R)-3-(octadeca-9,12,15-trienoyloxy)-2-(octadeca-9,12-dienoyloxy)propoxyphosphoryl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029029
> <GENERIC_NAME>
PS(18:3(9Z,12Z,15Z)/18:2(9Z,12Z))
$$$$