DG(8:0/18:1(12Z)-2OH(9,10)/0:0)
Mrv1652309192108552D
36 35 0 0 1 0 999 V2000
24.1446 -6.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1834 -7.0352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.2219 -6.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1445 -5.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2605 -7.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1830 -8.1455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5460 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5460 -5.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8319 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1178 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4037 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6895 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9754 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2613 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5472 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4686 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4686 -9.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7544 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0403 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3262 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6121 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8980 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1839 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4697 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7556 -8.5579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7556 -9.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0415 -8.1448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.0415 -7.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3274 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6132 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7882 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0741 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3600 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6459 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9317 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2176 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 6 1 0 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
6 16 1 0 0 0 0
7 5 1 0 0 0 0
7 8 2 0 0 0 0
7 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 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 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 6 0 0 0
25 27 1 0 0 0 0
27 28 1 6 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 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
M END
> <DATABASE_ID>
HMDB0297171
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC[C@H](O)[C@@H](O)C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C29H54O7/c1-3-5-7-9-12-15-19-26(31)27(32)20-16-13-10-14-18-22-29(34)36-25(23-30)24-35-28(33)21-17-11-8-6-4-2/h12,15,25-27,30-32H,3-11,13-14,16-24H2,1-2H3/b15-12-/t25-,26-,27-/m0/s1
> <INCHI_KEY>
VVIFSARANRPVQE-PTUZYTQWSA-N
> <FORMULA>
C29H54O7
> <MOLECULAR_WEIGHT>
514.744
> <EXACT_MASS>
514.386954079
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
90
> <JCHEM_AVERAGE_POLARIZABILITY>
62.381459359133295
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl (9S,10S,12Z)-9,10-dihydroxyoctadec-12-enoate
> <ALOGPS_LOGP>
5.70
> <JCHEM_LOGP>
6.512138001333333
> <ALOGPS_LOGS>
-5.25
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.583061049267954
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.795966747257435
> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563
> <JCHEM_POLAR_SURFACE_AREA>
113.29
> <JCHEM_REFRACTIVITY>
144.24050000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.89e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl (9S,10S,12Z)-9,10-dihydroxyoctadec-12-enoate
> <JCHEM_VEBER_RULE>
0
$$$$