Mrv0541 05061307322D          

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M  END
> <DATABASE_ID>
FDB012301

> <DATABASE_NAME>
foodb

> <SMILES>
C\C(OC(=O)CC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O)=C/C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H50O19/c1-20(11-7-13-22(3)44(59)64-45-42(58)40(56)37(53)31(19-46)63-45)9-5-6-10-21(2)12-8-14-23(4)60-32(50)18-30-36(52)39(55)41(57)43(62-30)33-27(49)17-29-34(38(33)54)35(51)24-15-25(47)26(48)16-28(24)61-29/h5-17,30-31,36-37,39-43,45-49,52-58H,18-19H2,1-4H3/b6-5+,11-7+,12-8-,20-9+,21-10+,22-13-,23-14+

> <INCHI_KEY>
AGKNAOPKRCPHOJ-DFVWWCASSA-N

> <FORMULA>
C45H50O19

> <MOLECULAR_WEIGHT>
894.8671

> <EXACT_MASS>
894.294629418

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
93.47732589387489

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z,4E,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoate

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
2.2030346066666677

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.705289761895141

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.020100105903978

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648398008468183

> <JCHEM_POLAR_SURFACE_AREA>
319.89000000000004

> <JCHEM_REFRACTIVITY>
231.20980000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z,4E,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012301

> <GENERIC_NAME>
Mangicrocin

$$$$