Mrv1652309192113062D
48 48 0 0 1 0 999 V2000
3.7323 -0.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0582 -0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1331 0.2975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3093 -0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2344 -1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9084 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8335 -2.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0846 -3.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0097 -4.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2607 -4.5023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1003 -5.3116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6608 -5.9170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2811 -5.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0648 -4.6601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8741 -4.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5406 -4.0997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4431 -3.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1037 -2.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0062 -1.9672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2479 -1.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6669 -1.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5693 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2300 -0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1324 0.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7931 1.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4813 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1554 -1.1294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0805 -1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7545 -2.4267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9043 -0.7835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5784 -1.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5035 -2.0808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3274 -0.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0014 -1.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7504 -1.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4245 -1.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1734 -1.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8475 -1.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5965 -1.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2706 -1.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0195 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6936 -1.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4426 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1166 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8656 -1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9405 -0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5397 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2886 -1.8213 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 1 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
47 48 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0297748
> <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)CC
> <INCHI_IDENTIFIER>
InChI=1S/C40H72O8/c1-4-6-17-23-33(42)27-28-36-35(37(43)29-38(36)44)24-19-15-16-20-25-39(45)47-31-34(30-41)48-40(46)26-21-14-12-10-8-7-9-11-13-18-22-32(3)5-2/h15,19,27-28,32-38,41-44H,4-14,16-18,20-26,29-31H2,1-3H3/b19-15+,28-27+/t32?,33-,34-,35+,36+,37-,38+/m0/s1
> <INCHI_KEY>
CILWLGUWFNHYLF-CGLFTBKNSA-N
> <FORMULA>
C40H72O8
> <MOLECULAR_WEIGHT>
681.008
> <EXACT_MASS>
680.522719278
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
120
> <JCHEM_AVERAGE_POLARIZABILITY>
84.62207175485665
> <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-methylhexadecanoate
> <ALOGPS_LOGP>
7.44
> <JCHEM_LOGP>
8.644584518
> <ALOGPS_LOGS>
-6.01
> <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>
195.63459999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
32
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.73e-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-methylhexadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$