DG(18:1(9Z)-O(12,13)/i-12:0/0:0)
Mrv1652309192118042D
39 39 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
14.0079 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2938 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5797 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5797 -5.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8656 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1514 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4373 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7232 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0091 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2950 -6.6226 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 0 0 0 0 0 0 0 0 0 0
16.0414 -8.1448 0.0000 C 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
15.3273 -7.7329 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 27 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 2 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
19 21 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 0 0 0 0
27 28 2 0 0 0 0
27 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 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
37 39 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0298427
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCC1OC1C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C33H60O6/c1-4-5-16-22-30-31(39-30)23-18-13-8-6-7-9-14-19-24-32(35)37-27-29(26-34)38-33(36)25-20-15-11-10-12-17-21-28(2)3/h13,18,28-31,34H,4-12,14-17,19-27H2,1-3H3/b18-13-/t29-,30?,31?/m0/s1
> <INCHI_KEY>
BVPWXXPQZYSZRH-BVKQRSIYSA-N
> <FORMULA>
C33H60O6
> <MOLECULAR_WEIGHT>
552.837
> <EXACT_MASS>
552.438989652
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
99
> <JCHEM_AVERAGE_POLARIZABILITY>
68.97041060846597
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(10-methylundecanoyl)oxy]propyl (9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate
> <ALOGPS_LOGP>
8.48
> <JCHEM_LOGP>
9.294566664999998
> <ALOGPS_LOGS>
-7.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557
> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563
> <JCHEM_POLAR_SURFACE_AREA>
85.35999999999999
> <JCHEM_REFRACTIVITY>
159.082
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.03e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-[(10-methylundecanoyl)oxy]propyl (9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate
> <JCHEM_VEBER_RULE>
0
$$$$