Mrv0541 02251206052D
38 39 0 0 1 0 999 V2000
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6741 0.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8995 0.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5724 4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4496 4.1558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2508 4.3851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7472 5.4225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3106 5.7343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8278 5.2965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
5 4 1 4 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
8 6 1 4 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 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
10 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
2 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
22 21 1 6 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 1 1 0 0 0
25 27 1 0 0 0 0
27 28 1 6 0 0 0
27 29 1 0 0 0 0
22 29 1 0 0 0 0
29 30 1 1 0 0 0
24 31 1 6 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
22 34 1 1 0 0 0
24 35 1 1 0 0 0
25 36 1 6 0 0 0
27 37 1 1 0 0 0
29 38 1 6 0 0 0
M END
> <DATABASE_ID>
FDB027492
> <DATABASE_NAME>
foodb
> <SMILES>
OC(=O)[C@@]1([H])O[C@@]([H])(OC\C=C(\C)/C=C/C=C(C)C=CC2=C(C)CCCC2(C)C)[C@@](O)([H])[C@](O)([H])[C@@]1(O)[H]
> <INCHI_IDENTIFIER>
InChI=1S/C26H38O7/c1-16(11-12-19-18(3)10-7-14-26(19,4)5)8-6-9-17(2)13-15-32-25-22(29)20(27)21(28)23(33-25)24(30)31/h6,8-9,11-13,20-23,25,27-29H,7,10,14-15H2,1-5H3,(H,30,31)/b9-6+,12-11?,16-8?,17-13-/t20-,21-,22+,23-,25+/m0/s1
> <INCHI_KEY>
IYHVRAMISWFIRU-WODODGDWSA-N
> <FORMULA>
C26H38O7
> <MOLECULAR_WEIGHT>
462.5757
> <EXACT_MASS>
462.26175357
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
51.21358572669192
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2Z,4E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
3.93
> <JCHEM_LOGP>
3.2435320653333344
> <ALOGPS_LOGS>
-4.07
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.227564433624972
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5842401096475314
> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499907687752
> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002
> <JCHEM_REFRACTIVITY>
130.20410000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.94e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2Z,4E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027492
> <GENERIC_NAME>
Retinyl beta-glucuronide
$$$$