Mrv0541 02241219192D
36 41 0 0 0 0 999 V2000
-2.8051 -0.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6069 -0.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9275 0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4469 1.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6451 1.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2439 0.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4427 0.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5609 0.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5609 0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2409 1.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7208 0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2409 -0.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7208 -0.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4427 -0.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0039 -0.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5227 0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0039 1.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8051 1.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4887 1.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4887 -0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0881 -1.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2063 -1.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8051 -0.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2863 0.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0881 0.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7293 0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0881 -0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7293 0.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7633 -0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0803 -1.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4045 -1.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5227 1.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7676 1.9639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8015 -0.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9657 -1.9639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6069 1.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 2 0 0 0 0
2 27 1 0 0 0 0
3 4 1 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 33 2 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
7 29 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 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 16 1 0 0 0 0
12 13 1 0 0 0 0
12 30 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
15 23 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 24 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 35 2 0 0 0 0
23 24 1 0 0 0 0
23 31 1 0 0 0 0
24 25 1 0 0 0 0
24 36 1 0 0 0 0
25 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012790
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CC=C2C3CC4OC5CC(=O)C(C)(C3CCC12C)C4(O)C5O
> <INCHI_IDENTIFIER>
InChI=1S/C28H38O8/c1-13-10-20(36-23(31)14(13)2)26(5,32)27(33)9-7-16-15-11-21-28(34)22(30)18(35-21)12-19(29)25(28,4)17(15)6-8-24(16,27)3/h7,15,17-18,20-22,30,32-34H,6,8-12H2,1-5H3
> <INCHI_KEY>
YZKXYOSYQKJNOD-UHFFFAOYSA-N
> <FORMULA>
C28H38O8
> <MOLECULAR_WEIGHT>
502.5965
> <EXACT_MASS>
502.256668192
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
54.244644274707184
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadec-4-en-13-one
> <ALOGPS_LOGP>
1.46
> <JCHEM_LOGP>
1.377654083
> <ALOGPS_LOGS>
-3.10
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.797151425777969
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.119656362363411
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6076774642386438
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
129.2864
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.02e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadec-4-en-13-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012790
> <GENERIC_NAME>
Withaperuvin F
$$$$