Mrv1652309192123462D
47 47 0 0 1 0 999 V2000
5.3068 -2.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 -3.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8779 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1634 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1634 -3.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8779 -4.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8779 -5.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 -5.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 -6.2519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2598 -6.7368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0444 -6.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0048 -7.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1798 -7.5214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6949 -8.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9249 -6.7368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1403 -6.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9687 -5.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1841 -5.4199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5710 -5.9720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0126 -4.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2280 -4.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0564 -3.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2718 -3.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1003 -2.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0213 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7357 -2.5394 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7357 -1.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4502 -1.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4502 -2.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1647 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1647 -1.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8791 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5936 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3081 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0226 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7370 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4515 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1660 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8804 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5949 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3094 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0239 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7383 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4528 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1673 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4528 -3.7769 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 2 0 0 0 0
8 9 1 0 0 0 0
10 9 1 1 0 0 0
10 11 1 0 0 0 0
11 12 1 1 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 1 0 0 0
14 16 1 0 0 0 0
10 16 1 0 0 0 0
16 17 1 6 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 1 0 0 0
19 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
1 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
27 30 1 6 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 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>
HMDB0299201
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C\CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C39H70O8/c1-4-5-16-22-32(41)26-27-35-34(36(42)28-37(35)43)23-18-14-15-19-24-38(44)46-30-33(29-40)47-39(45)25-20-13-11-9-7-6-8-10-12-17-21-31(2)3/h14,18,26-27,31-37,40-43H,4-13,15-17,19-25,28-30H2,1-3H3/b18-14+,27-26+/t32-,33-,34+,35+,36-,37+/m0/s1
> <INCHI_KEY>
JZRPSHJIDUEBMJ-DZHGPPAKSA-N
> <FORMULA>
C39H70O8
> <MOLECULAR_WEIGHT>
666.981
> <EXACT_MASS>
666.507069214
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
117
> <JCHEM_AVERAGE_POLARIZABILITY>
82.65315140819294
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-hydroxypropan-2-yl 14-methylpentadecanoate
> <ALOGPS_LOGP>
6.98
> <JCHEM_LOGP>
8.200015853
> <ALOGPS_LOGS>
-5.93
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.759565622305352
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.243672940422684
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263115438208553
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
191.03359999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.85e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-hydroxypropan-2-yl 14-methylpentadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$