Mrv1652309182103302D
42 42 0 0 1 0 999 V2000
4.4989 -14.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7844 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7844 -15.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0699 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3554 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6410 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9265 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2120 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5024 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2169 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9314 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6458 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2133 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9278 -14.6042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6423 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3567 -14.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0712 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0712 -15.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7857 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5002 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2146 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9291 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6436 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6436 -13.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3580 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0725 -14.6042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1587 -13.7837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5457 -13.2317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9657 -13.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3782 -14.3267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1987 -14.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8262 -14.9398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9977 -15.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3846 -16.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5561 -17.1058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9431 -17.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3408 -17.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5123 -18.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2969 -18.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4684 -19.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2531 -19.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9278 -13.7792 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
1 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 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 1 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 1 0 0 0
30 32 1 0 0 0 0
26 32 1 0 0 0 0
32 33 1 6 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 6 0 0 0
35 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
14 42 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0294463
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCC(=O)C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C33H58O9/c1-3-5-7-8-9-10-12-17-32(39)41-23-27(36)24-42-33(40)18-14-13-16-26(35)21-29-28(30(37)22-31(29)38)20-19-25(34)15-11-6-4-2/h19-20,25,27-31,34,36-38H,3-18,21-24H2,1-2H3/b20-19+/t25-,27+,28+,29+,30+,31-/m0/s1
> <INCHI_KEY>
BQRVNLCFRNWKET-RQOPTULISA-N
> <FORMULA>
C33H58O9
> <MOLECULAR_WEIGHT>
598.818
> <EXACT_MASS>
598.408083448
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
100
> <JCHEM_AVERAGE_POLARIZABILITY>
71.1511266841621
> <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 decanoate
> <ALOGPS_LOGP>
4.44
> <JCHEM_LOGP>
4.872857362999997
> <ALOGPS_LOGS>
-5.12
> <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>
163.00480000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.58e-03 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 decanoate
> <JCHEM_VEBER_RULE>
0
$$$$