Mrv0541 02241218242D
32 36 0 0 0 0 999 V2000
-3.5243 1.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5243 0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8101 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0975 0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0975 1.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8101 2.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3835 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6707 0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6707 1.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3835 2.1704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2384 2.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2384 0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8101 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0975 0.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0352 -0.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6776 0.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2580 0.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1548 0.9335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4757 1.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3835 -0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 -0.6074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0589 0.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8499 -0.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4373 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2326 -0.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4418 0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8556 0.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0675 1.5994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2384 0.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8187 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2281 -1.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8158 -2.1704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
1 11 1 0 0 0 0
2 3 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
19 22 1 0 0 0 0
22 23 1 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 31 1 0 0 0 0
25 26 1 0 0 0 0
25 30 1 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
31 32 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019508
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=CC2OC3C(CC(C)(C33CO3)C2(CO)C(O)C1=O)OC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C21H30O11/c1-8-3-11-20(6-23,16(28)12(8)24)19(2)4-9(17(32-11)21(19)7-29-21)30-18-15(27)14(26)13(25)10(5-22)31-18/h3,9-11,13-18,22-23,25-28H,4-7H2,1-2H3
> <INCHI_KEY>
PUMXWMGECQIOGB-UHFFFAOYSA-N
> <FORMULA>
C21H30O11
> <MOLECULAR_WEIGHT>
458.4563
> <EXACT_MASS>
458.178811802
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
44.71133052736518
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-10'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one
> <ALOGPS_LOGP>
-1.62
> <JCHEM_LOGP>
-2.7395325359999987
> <ALOGPS_LOGS>
-1.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.72935195536866
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.100975958185202
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8416551967185333
> <JCHEM_POLAR_SURFACE_AREA>
178.67
> <JCHEM_REFRACTIVITY>
104.03389999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.53e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-10'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019508
> <GENERIC_NAME>
Deoxynivalenol 3-glucoside
$$$$