LPA(14:1(9Z)/0:0)
Mrv1652307071619202D
25 24 0 0 1 0 999 V2000
9.1943 -4.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0108 -3.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0277 -5.2971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8442 -4.4637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0193 -4.4722 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.3810 -4.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6710 -4.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9522 -4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2421 -4.4579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6798 -5.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5233 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5233 -3.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8092 -4.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0951 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3810 -4.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6669 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9528 -4.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2386 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5245 -4.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1896 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0146 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7287 -4.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4428 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1569 -4.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8710 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
5 1 1 0 0 0 0
5 2 1 0 0 0 0
5 3 2 0 0 0 0
5 4 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
11 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 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 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
M END
> <DATABASE_ID>
YMDB13276
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCC\C=C/CCCCCCCC(=O)OCC(O)COP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C17H33O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)23-14-16(18)15-24-25(20,21)22/h5-6,16,18H,2-4,7-15H2,1H3,(H2,20,21,22)/b6-5-
> <INCHI_KEY>
IQSHJASKBUVXAG-WAYWQWQTSA-N
> <FORMULA>
C17H33O7P
> <MOLECULAR_WEIGHT>
380.418
> <EXACT_MASS>
380.196390401
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
41.508130202037314
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
{2-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propoxy}phosphonic acid
> <ALOGPS_LOGP>
3.15
> <JCHEM_LOGP>
3.707414861666668
> <ALOGPS_LOGS>
-3.96
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.531115837556447
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.505317785248875
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4039997949880556
> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002
> <JCHEM_REFRACTIVITY>
96.895
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.19e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB13276
> <GENERIC_NAME>
LPA(14:1(9Z)/0:0)
$$$$