DG(18:1(9Z)-O(12,13)/i-20:0/0:0)
Mrv1652309202106202D
47 47 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
14.6131 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8990 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1849 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4708 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7566 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0425 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3284 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6143 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6143 -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
38 39 1 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
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0300087
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCC1OC1C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C41H76O6/c1-4-5-24-30-38-39(47-38)31-26-21-17-14-15-18-22-27-32-40(43)45-35-37(34-42)46-41(44)33-28-23-19-13-11-9-7-6-8-10-12-16-20-25-29-36(2)3/h21,26,36-39,42H,4-20,22-25,27-35H2,1-3H3/b26-21-/t37-,38?,39?/m0/s1
> <INCHI_KEY>
YVMJUPAEVOTMOC-VLLMPHRKSA-N
> <FORMULA>
C41H76O6
> <MOLECULAR_WEIGHT>
665.053
> <EXACT_MASS>
664.564190167
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
123
> <JCHEM_AVERAGE_POLARIZABILITY>
85.26259871444611
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-{[(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy}propan-2-yl 18-methylnonadecanoate
> <ALOGPS_LOGP>
10.01
> <JCHEM_LOGP>
12.851115985
> <ALOGPS_LOGS>
-7.68
> <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>
195.89
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.39e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-{[(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy}propan-2-yl 18-methylnonadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$