PS(20:0/20:1(13Z))
Mrv1652303302022302D
60 59 0 0 0 0 999 V2000
21.1271 -3.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2283 -4.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5532 -4.5893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8780 -4.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9034 -4.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2028 -4.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0263 -5.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5785 -4.1995 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.1887 -3.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9683 -4.8746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2536 -3.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9287 -4.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6038 -3.8097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1409 -5.3986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.2999 -3.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0972 -3.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2999 -2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1074 -4.4924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4884 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4884 -3.4054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7743 -4.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0602 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3460 -4.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6319 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9178 -4.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2037 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4896 -4.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7754 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0613 -4.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3472 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6331 -4.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9189 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2048 -4.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4907 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7766 -4.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0625 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3483 -4.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6342 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9201 -4.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3118 -5.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3118 -6.5528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5977 -5.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8836 -5.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1694 -5.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4553 -5.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7412 -5.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0271 -5.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3130 -5.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5988 -5.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8847 -5.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1706 -5.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4565 -5.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7423 -5.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9173 -5.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2032 -5.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4891 -5.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7750 -5.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0609 -5.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3467 -5.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6326 -5.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 2 1 0 0 0 0
6 4 1 0 0 0 0
3 7 1 6 0 0 0
8 5 1 0 0 0 0
9 8 2 0 0 0 0
10 8 1 0 0 0 0
11 8 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
3 14 1 1 0 0 0
13 15 1 1 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
13 18 1 0 0 0 0
13 1 1 6 0 0 0
6 19 1 0 0 0 0
40 7 1 0 0 0 0
19 20 2 0 0 0 0
19 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
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
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 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
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 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
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 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
M END
> <DATABASE_ID>
FDB095667
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCC)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C46H88NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,42-43H,3-13,15,17-41,47H2,1-2H3,(H,50,51)(H,52,53)/b16-14-/t42-,43+/m1/s1
> <INCHI_KEY>
DPPCBKBIFFOYOC-RFDLIUHLSA-N
> <FORMULA>
C46H88NO10P
> <MOLECULAR_WEIGHT>
846.181
> <EXACT_MASS>
845.614585036
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
146
> <JCHEM_AVERAGE_POLARIZABILITY>
103.43870516331313
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-2-[(13Z)-icos-13-enoyloxy]-3-(icosanoyloxy)propoxy]phosphoryl}oxy)propanoic acid
> <ALOGPS_LOGP>
5.48
> <JCHEM_LOGP>
12.688134428899271
> <ALOGPS_LOGS>
-7.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.178396015655446
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787523
> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063
> <JCHEM_POLAR_SURFACE_AREA>
171.68
> <JCHEM_REFRACTIVITY>
234.75840000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
47
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.40e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy((2R)-2-[(13Z)-icos-13-enoyloxy]-3-(icosanoyloxy)propoxy)phosphoryl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB095667
> <GENERIC_NAME>
PS(20:0/20:1(13Z))
$$$$