DG(i-16:0/18:1(12Z)-2OH(9,10)/0:0)
Mrv1652309202100072D
44 43 0 0 1 0 999 V2000
24.1444 -6.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1832 -7.0352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.2217 -6.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1443 -5.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2603 -7.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1828 -8.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5458 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5458 -5.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8317 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1176 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4035 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6894 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9753 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2612 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5471 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8329 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1188 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4047 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6906 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9764 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2623 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5482 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5482 -7.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4684 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4684 -9.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7543 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0402 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3260 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6119 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8978 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1837 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4696 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7555 -8.5579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7555 -9.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0414 -8.1448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.0414 -7.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3273 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6131 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7881 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0740 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3599 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6458 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9316 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2175 -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 24 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
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 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
24 25 2 0 0 0 0
24 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 6 0 0 0
33 35 1 0 0 0 0
35 36 1 6 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 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 1 0 0 0 0
43 44 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0299248
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC\C=C/C[C@H](O)[C@@H](O)CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C37H70O7/c1-4-5-6-7-16-21-26-34(39)35(40)27-22-17-14-19-24-29-37(42)44-33(30-38)31-43-36(41)28-23-18-13-11-9-8-10-12-15-20-25-32(2)3/h16,21,32-35,38-40H,4-15,17-20,22-31H2,1-3H3/b21-16-/t33-,34-,35-/m0/s1
> <INCHI_KEY>
CXTCVZNOWWJQGC-VNHQPUNISA-N
> <FORMULA>
C37H70O7
> <MOLECULAR_WEIGHT>
626.96
> <EXACT_MASS>
626.512154594
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
114
> <JCHEM_AVERAGE_POLARIZABILITY>
78.97504872991028
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(14-methylpentadecanoyl)oxy]propan-2-yl (9S,10S,12Z)-9,10-dihydroxyoctadec-12-enoate
> <ALOGPS_LOGP>
8.31
> <JCHEM_LOGP>
9.911137752666667
> <ALOGPS_LOGS>
-6.43
> <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>
180.99609999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.33e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-[(14-methylpentadecanoyl)oxy]propan-2-yl (9S,10S,12Z)-9,10-dihydroxyoctadec-12-enoate
> <JCHEM_VEBER_RULE>
0
$$$$