Mrv1652309202102502D
50 50 0 0 1 0 999 V2000
7.8944 -18.7974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1799 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1799 -20.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4655 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7510 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0365 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3221 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6076 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8931 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1786 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4642 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7497 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0352 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6792 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3937 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1082 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8227 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5371 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2516 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5371 -17.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6089 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3233 -18.7974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0378 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7523 -18.7974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4668 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4668 -20.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1812 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8957 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6102 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3246 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0391 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0391 -17.9724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7536 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4681 -18.7974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5543 -17.9769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9412 -17.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3613 -17.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7738 -18.5198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.5942 -18.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2217 -19.1329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.3933 -19.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7802 -20.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9517 -21.2989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3386 -21.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7363 -21.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9078 -22.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6925 -22.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8640 -23.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6486 -23.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3233 -17.9724 0.0000 O 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
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
1 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
25 26 2 0 0 0 0
25 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
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 1 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 1 0 0 0
38 40 1 0 0 0 0
34 40 1 0 0 0 0
40 41 1 6 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 6 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
22 50 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0299614
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C41H74O9/c1-4-5-16-22-33(42)26-27-36-37(39(46)29-38(36)45)28-34(43)23-19-20-25-41(48)50-31-35(44)30-49-40(47)24-18-15-13-11-9-7-6-8-10-12-14-17-21-32(2)3/h26-27,32-33,35-39,42,44-46H,4-25,28-31H2,1-3H3/b27-26+/t33-,35+,36+,37+,38+,39-/m0/s1
> <INCHI_KEY>
NHXYUWQAXWWSLR-QABNUYOXSA-N
> <FORMULA>
C41H74O9
> <MOLECULAR_WEIGHT>
711.034
> <EXACT_MASS>
710.533283963
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
124
> <JCHEM_AVERAGE_POLARIZABILITY>
87.99310798914168
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-2-hydroxypropyl 16-methylheptadecanoate
> <ALOGPS_LOGP>
6.57
> <JCHEM_LOGP>
8.271857114333333
> <ALOGPS_LOGS>
-6.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.551720251269249
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.577150079549806
> <JCHEM_PKA_STRONGEST_BASIC>
-1.626310681116017
> <JCHEM_POLAR_SURFACE_AREA>
150.59
> <JCHEM_REFRACTIVITY>
199.76040000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.03e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-2-hydroxypropyl 16-methylheptadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$