Identification

PhytoHub ID
PHUB000007
Name
Carboxyatractyloside
Synonyms
Not Available
CAS Number
Not Available
Average Mass
768.8
Monoisotopic Mass
768.198004085
Chemical Formula
C31H44O18S2
IUPAC Name
(1S,9R,13R,15R)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylate
InChI Key
AQFATIOBERWBDY-VUQDFJQVSA-L
InChI Identifier
InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/p-2/t16-,17?,18?,19?,20?,22?,23?,24?,25-,26?,29-,30+/m1/s1
SMILES
[H]OC([H])([H])C1([H])OC([H])(OC2([H])C([H])([H])C(C([O-])=O)(C([O-])=O)C3([H])C([H])([H])C([H])([H])[C@@]45C([H])([H])[C@]([H])(C(=C([H])[H])[C@@]4([H])O[H])C([H])([H])C([H])([H])C5([H])[C@@]3(C([H])([H])[H])C2([H])[H])C([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(OS(=O)(=O)O[H])C1([H])OS(=O)(=O)O[H]
Structure

Calculated Properties

Solubility (ALOGPS)
1.62e+00 g/l
LogS (ALOGPS)
-2.70
LogP (ALOGPS)
-0.14
Hydrogen Acceptors
15
Hydrogen Donors
4
Rotatable Bond Count
13
Polar Surface Area
292.67999999999995
Refractivity
189.11090000000002
Polarizability
0.0
Formal Charge
-2
Physiological Charge
-4
pKa (strongest basic)
-0.6863997970983314
pKa (strongest acidic)
-2.2947555587453943
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Taxonomy

Family
Terpenoids
Class
Diterpenoids
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
CoffeeCoffee and coffee products PublicationsShow

Metabolism

No metabolism information available

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