PA(18:3(6Z,9Z,12Z)/20:1(11Z))
Mrv1652303302022272D
51 50 0 0 1 0 999 V2000
-0.1691 0.3607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8792 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5896 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2414 -0.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5796 -0.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5412 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2514 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0097 0.3436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 0.6480 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.9002 0.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 1.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2996 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2996 1.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0137 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7278 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4420 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1561 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8702 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6952 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4093 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1235 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9485 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6626 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3767 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2017 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9158 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6299 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3441 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0582 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7723 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3235 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3235 -1.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0376 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7517 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4659 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1800 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8941 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6082 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3224 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0365 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7506 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4647 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2897 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0039 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7180 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4321 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1462 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8604 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5745 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2886 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0027 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
1 4 1 1 0 0 0
2 3 1 0 0 0 0
3 12 1 0 0 0 0
6 1 1 0 0 0 0
7 6 1 0 0 0 0
9 8 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 7 1 0 0 0 0
12 13 2 0 0 0 0
12 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
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 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
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 5 1 0 0 0 0
31 32 2 0 0 0 0
31 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
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 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
M END
> <DATABASE_ID>
FDB095619
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C41H73O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,25,27,39H,3-11,13,15-16,20,22-24,26,28-38H2,1-2H3,(H2,44,45,46)/b14-12-,19-17-,21-18-,27-25-/t39-/m1/s1
> <INCHI_KEY>
GEOHJZBAHSLPMG-KUCGYZDNSA-N
> <FORMULA>
C41H73O8P
> <MOLECULAR_WEIGHT>
725.001
> <EXACT_MASS>
724.504306309
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
123
> <JCHEM_AVERAGE_POLARIZABILITY>
87.67518582192648
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphonic acid
> <ALOGPS_LOGP>
9.08
> <JCHEM_LOGP>
13.099253114
> <ALOGPS_LOGS>
-7.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.343234649149858
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586165
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160267327562
> <JCHEM_POLAR_SURFACE_AREA>
119.35999999999999
> <JCHEM_REFRACTIVITY>
210.6442
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.41e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB095619
> <GENERIC_NAME>
PA(18:3(6Z,9Z,12Z)/20:1(11Z))
$$$$