Mrv1652309192112302D
46 46 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
-2.2285 -17.2394 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
-3.6574 -16.4144 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 0 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
16 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 1 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 2 0 0 0 0
35 37 1 0 0 0 0
31 37 1 0 0 0 0
37 38 1 6 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 1 6 0 0 0
40 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
M END
> <DATABASE_ID>
HMDB0297667
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC(C)CC)[C@@H](O)CC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C38H68O8/c1-4-6-15-21-31(40)25-26-34-33(35(41)27-36(34)42)22-17-13-14-19-24-38(44)46-32(28-39)29-45-37(43)23-18-12-10-8-7-9-11-16-20-30(3)5-2/h25-26,30-35,39-41H,4-24,27-29H2,1-3H3/b26-25+/t30?,31-,32-,33+,34+,35-/m0/s1
> <INCHI_KEY>
PDUJYSMMJVOTAC-DXMUDNGISA-N
> <FORMULA>
C38H68O8
> <MOLECULAR_WEIGHT>
652.954
> <EXACT_MASS>
652.49141915
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
114
> <JCHEM_AVERAGE_POLARIZABILITY>
80.86927330827135
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)propyl 12-methyltetradecanoate
> <ALOGPS_LOGP>
6.99
> <JCHEM_LOGP>
8.731584564333335
> <ALOGPS_LOGS>
-6.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.710114412550638
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.043431580887248
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5973943599725011
> <JCHEM_POLAR_SURFACE_AREA>
130.36
> <JCHEM_REFRACTIVITY>
184.28040000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.39e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)propyl 12-methyltetradecanoate
> <JCHEM_VEBER_RULE>
0
$$$$