Mrv1652303302020112D
56 55 0 0 1 0 999 V2000
4.4645 3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5482 3.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3008 4.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3844 5.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1370 5.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2206 6.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9732 6.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0568 7.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8094 7.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4784 7.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2310 7.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6526 7.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3216 6.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0742 7.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7432 6.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4958 7.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1647 6.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0811 5.8894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9174 7.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5863 6.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3389 6.9033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4226 7.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7536 8.2069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8372 9.0276 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.6579 8.9440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0164 9.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9208 9.8484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2518 10.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3355 11.1519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0881 11.4899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6665 11.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9139 11.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7501 12.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0079 6.4205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7605 6.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8441 7.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4295 6.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1821 6.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2657 7.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0183 7.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6873 7.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4399 7.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1089 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8615 7.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5305 6.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2831 7.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3667 8.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1193 8.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2029 9.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9555 9.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0391 10.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7917 10.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8754 11.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0915 7.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0045 10.6691 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
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
25 27 2 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 1 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
22 35 1 6 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 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 1 0 0 0 0
43 44 1 0 0 0 0
45 44 1 4 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
48 47 1 4 0 0 0
48 49 2 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
22 55 1 1 0 0 0
30 56 1 6 0 0 0
M END
> <DATABASE_ID>
FDB029018
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C42H74NO10P/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/h11-14,17-20,38-39H,3-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39+/m1/s1
> <INCHI_KEY>
ZTNFQEXYTMNFHG-RGULYWFUSA-N
> <FORMULA>
C42H74NO10P
> <MOLECULAR_WEIGHT>
784.0114
> <EXACT_MASS>
783.505034105
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
128
> <JCHEM_AVERAGE_POLARIZABILITY>
92.1547313873088
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2,3-bis(octadeca-9,12-dienoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid
> <ALOGPS_LOGP>
4.79
> <JCHEM_LOGP>
9.824094798899274
> <ALOGPS_LOGS>
-6.97
> <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>
219.70420000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.43e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-2,3-bis(octadeca-9,12-dienoyloxy)propoxy(hydroxy)phosphoryl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029018
> <GENERIC_NAME>
PS(18:2(9Z,12Z)/18:2(9Z,12Z))
$$$$