Mrv0541 05061310522D
46 47 0 0 0 0 999 V2000
0.0000 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.0750 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
2.1434 -11.1375 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
1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 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
-2.1434 -5.3625 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
-2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
11 7 2 0 0 0 0
12 8 2 0 0 0 0
13 7 1 0 0 0 0
14 8 1 0 0 0 0
17 1 1 0 0 0 0
17 9 2 0 0 0 0
17 11 1 0 0 0 0
18 2 1 0 0 0 0
18 10 2 0 0 0 0
18 12 1 0 0 0 0
19 3 1 0 0 0 0
19 13 2 0 0 0 0
20 4 1 0 0 0 0
20 14 2 0 0 0 0
21 15 1 0 0 0 0
22 16 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 19 1 0 0 0 0
30 20 1 0 0 0 0
31 27 1 0 0 0 0
32 28 1 0 0 0 0
33 15 1 0 0 0 0
34 23 1 0 0 0 0
35 24 1 0 0 0 0
36 25 1 0 0 0 0
37 26 1 0 0 0 0
38 27 1 0 0 0 0
39 28 1 0 0 0 0
40 29 2 0 0 0 0
41 29 1 0 0 0 0
42 30 2 0 0 0 0
43 16 1 0 0 0 0
43 31 1 0 0 0 0
44 21 1 0 0 0 0
44 31 1 0 0 0 0
45 22 1 0 0 0 0
45 32 1 0 0 0 0
46 30 1 0 0 0 0
46 32 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018631
> <DATABASE_NAME>
foodb
> <SMILES>
C\C(\C=C\C=C(\C)C(O)=O)=C/C=C/C=C(/C)\C=C\C=C(/C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10-,19-13-,20-14+
> <INCHI_KEY>
VULLCGFNYWDRHL-BCMXLCDNSA-N
> <FORMULA>
C32H44O14
> <MOLECULAR_WEIGHT>
652.6834
> <EXACT_MASS>
652.273106116
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
69.76935764020601
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12,14-heptaenoic acid
> <ALOGPS_LOGP>
1.70
> <JCHEM_LOGP>
0.5946328250000007
> <ALOGPS_LOGS>
-3.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.903052250054039
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.946209426053647
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401
> <JCHEM_POLAR_SURFACE_AREA>
232.89999999999995
> <JCHEM_REFRACTIVITY>
168.64130000000011
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.91e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12,14-heptaenoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018631
> <GENERIC_NAME>
Crocin 3
$$$$