Mrv1652309192122202D
47 47 0 0 1 0 999 V2000
6.9424 -16.0518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4024 -15.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6724 -14.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5922 -15.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0521 -14.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2420 -15.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7019 -14.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8918 -14.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6217 -15.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8116 -15.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2715 -14.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4614 -15.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0787 -14.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8889 -14.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2391 -14.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1589 -13.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7526 -15.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2927 -16.5196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0226 -17.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5627 -17.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1028 -16.3637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3728 -15.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1830 -15.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8328 -14.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1028 -14.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9129 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1830 -13.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9931 -13.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5332 -13.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3433 -13.5573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6134 -12.7777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0733 -12.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4235 -12.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9636 -13.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7737 -13.0895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6936 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8834 -14.1809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6134 -14.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8032 -15.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5332 -15.8959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7231 -16.0518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0733 -16.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8032 -17.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3433 -17.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0733 -18.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6134 -19.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 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
15 17 1 0 0 0 0
1 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
19 22 1 1 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
31 38 1 0 0 0 0
38 39 1 6 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 6 0 0 0
41 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
46 47 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0299009
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C38H68O9/c1-4-5-15-21-31(40)25-26-35-33(34(41)27-38(44)47-35)22-17-13-14-19-24-37(43)46-32(28-39)29-45-36(42)23-18-12-10-8-6-7-9-11-16-20-30(2)3/h13,17,25-26,30-35,38-41,44H,4-12,14-16,18-24,27-29H2,1-3H3/b17-13-,26-25+/t31-,32-,33-,34-,35+,38?/m0/s1
> <INCHI_KEY>
KTIKDYFDIKICEO-BUJTYGKJSA-N
> <FORMULA>
C38H68O9
> <MOLECULAR_WEIGHT>
668.953
> <EXACT_MASS>
668.48633377
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
115
> <JCHEM_AVERAGE_POLARIZABILITY>
81.27962174588825
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-3-hydroxypropyl 13-methyltetradecanoate
> <ALOGPS_LOGP>
6.41
> <JCHEM_LOGP>
8.067377512333334
> <ALOGPS_LOGS>
-5.67
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.259915669595646
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.368724125674337
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468754969989556
> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003
> <JCHEM_REFRACTIVITY>
187.14630000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.42e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-3-hydroxypropyl 13-methyltetradecanoate
> <JCHEM_VEBER_RULE>
0
$$$$