DG(18:1(9Z)-O(12,13)/0:0/12:0)
Mrv1652309182105262D
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
23.4298 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4298 -4.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7157 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0016 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2875 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5734 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8592 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1451 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4310 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7169 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0028 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2886 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5745 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 6 1 6 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
4 27 1 0 0 0 0
5 3 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
38 39 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0294732
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CC1OC1CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C33H60O6/c1-3-5-7-8-9-10-14-17-21-25-32(35)37-27-29(34)28-38-33(36)26-22-18-15-12-11-13-16-20-24-31-30(39-31)23-19-6-4-2/h16,20,29-31,34H,3-15,17-19,21-28H2,1-2H3/b20-16-/t29-,30?,31?/m0/s1
> <INCHI_KEY>
HFEJQWCWPQZNNL-ZKNLOGPGSA-N
> <FORMULA>
C33H60O6
> <MOLECULAR_WEIGHT>
552.837
> <EXACT_MASS>
552.438989652
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
99
> <JCHEM_AVERAGE_POLARIZABILITY>
70.14124907554142
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-hydroxy-3-{[(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy}propyl dodecanoate
> <ALOGPS_LOGP>
8.58
> <JCHEM_LOGP>
9.452116233666667
> <ALOGPS_LOGS>
-7.21
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221427732253
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3975037475099112
> <JCHEM_POLAR_SURFACE_AREA>
85.35999999999999
> <JCHEM_REFRACTIVITY>
159.13439999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.43e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy}propyl dodecanoate
> <JCHEM_VEBER_RULE>
0
$$$$