Mrv1652309182105082D
44 44 0 0 1 0 999 V2000
5.7158 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8992 -14.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5930 -14.9089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3889 -13.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0620 -12.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2455 -13.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9393 -13.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1227 -13.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6124 -13.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2041 -13.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5310 -12.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0413 -12.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2261 -14.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0426 -14.5554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5530 -15.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3695 -15.0857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6757 -14.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4923 -14.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1654 -13.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4716 -12.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5943 -12.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4109 -11.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9212 -12.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7377 -12.4339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0439 -11.6679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5336 -11.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3708 -12.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1874 -12.0804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0646 -12.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2481 -13.0821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9419 -13.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1253 -13.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8191 -14.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0026 -14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3295 -15.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0233 -16.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5336 -16.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2274 -17.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7377 -18.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3488 -13.7893 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
1 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
19 20 2 0 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 2 0 0 0 0
25 26 1 0 0 0 0
27 26 1 1 0 0 0
27 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
27 34 1 0 0 0 0
34 35 1 6 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 1 6 0 0 0
37 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
16 44 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0294691
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(O)O[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C35H62O9/c1-3-5-7-8-9-10-11-12-17-21-33(39)42-26-29(37)27-43-34(40)22-18-14-13-16-20-30-31(38)25-35(41)44-32(30)24-23-28(36)19-15-6-4-2/h13,16,23-24,28-32,35-38,41H,3-12,14-15,17-22,25-27H2,1-2H3/b16-13-,24-23+/t28-,29+,30-,31-,32+,35?/m0/s1
> <INCHI_KEY>
SKZVWXJGBDTEAF-JRVSMZLTSA-N
> <FORMULA>
C35H62O9
> <MOLECULAR_WEIGHT>
626.872
> <EXACT_MASS>
626.439383576
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
106
> <JCHEM_AVERAGE_POLARIZABILITY>
74.65918141929717
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-hydroxypropyl dodecanoate
> <ALOGPS_LOGP>
5.83
> <JCHEM_LOGP>
6.891221085999999
> <ALOGPS_LOGS>
-5.37
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.603893099186966
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.348172390836556
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468754969989556
> <JCHEM_POLAR_SURFACE_AREA>
142.75
> <JCHEM_REFRACTIVITY>
173.3957
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.67e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-hydroxypropyl dodecanoate
> <JCHEM_VEBER_RULE>
0
$$$$