Mrv1652304102102042D
19 18 0 0 0 0 999 V2000
4.9500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 -3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 -2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8092 -1.6204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 -1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 -0.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 -0.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340793
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(CC(O)=O)\C=C/CCCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H24O5/c15-12(11-14(18)19)9-7-5-3-1-2-4-6-8-10-13(16)17/h7,9,12,15H,1-6,8,10-11H2,(H,16,17)(H,18,19)/b9-7-
> <INCHI_KEY>
GYURRAIMQMDUNE-CLFYSBASSA-N
> <FORMULA>
C14H24O5
> <MOLECULAR_WEIGHT>
272.341
> <EXACT_MASS>
272.162373873
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
30.177565666116237
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4Z)-3-hydroxytetradec-4-enedioic acid
> <ALOGPS_LOGP>
2.27
> <JCHEM_LOGP>
2.610378419000001
> <ALOGPS_LOGS>
-3.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.162228799494564
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4642490684725455
> <JCHEM_PKA_STRONGEST_BASIC>
-2.955213459818224
> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001
> <JCHEM_REFRACTIVITY>
72.0251
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.52e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-3-hydroxytetradec-4-enedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$