Mrv1652309192121392D
45 45 0 0 1 0 999 V2000
6.3452 -16.4144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6307 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6307 -15.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9162 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2018 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4873 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7728 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0584 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3439 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6294 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0851 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7995 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5140 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2285 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9429 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2285 -17.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0597 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7741 -16.4144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7741 -17.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4886 -17.6519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4886 -16.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2031 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2031 -17.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9175 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6320 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3465 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0609 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7754 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4899 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2044 -16.0019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2906 -15.1815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6775 -14.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0976 -15.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5101 -15.7244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3305 -15.8106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9580 -16.3375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1296 -17.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5165 -17.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6880 -18.5035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0749 -19.0555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4726 -18.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6441 -19.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4288 -19.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6003 -20.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3849 -20.8822 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
14 16 1 0 0 0 0
1 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
18 21 1 1 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 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 1 0 0 0 0
30 29 1 1 0 0 0
30 31 1 0 0 0 0
31 32 1 1 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
34 36 1 0 0 0 0
30 36 1 0 0 0 0
36 37 1 6 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 6 0 0 0
39 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
M END
> <DATABASE_ID>
HMDB0298917
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C37H68O8/c1-4-5-14-20-30(39)24-25-33-32(34(40)26-35(33)41)21-16-12-13-18-23-37(43)45-31(27-38)28-44-36(42)22-17-11-9-7-6-8-10-15-19-29(2)3/h24-25,29-35,38-41H,4-23,26-28H2,1-3H3/b25-24+/t30-,31-,32+,33+,34-,35+/m0/s1
> <INCHI_KEY>
HGHIFRBCQPCWQY-ZFIMPQNISA-N
> <FORMULA>
C37H68O8
> <MOLECULAR_WEIGHT>
640.943
> <EXACT_MASS>
640.49141915
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
113
> <JCHEM_AVERAGE_POLARIZABILITY>
79.34335042192055
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptanoyl}oxy)-3-hydroxypropyl 12-methyltridecanoate
> <ALOGPS_LOGP>
6.27
> <JCHEM_LOGP>
7.672800179666666
> <ALOGPS_LOGS>
-5.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.762953484615075
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.24640528427011
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263115224860272
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
180.715
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.15e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptanoyl}oxy)-3-hydroxypropyl 12-methyltridecanoate
> <JCHEM_VEBER_RULE>
0
$$$$