precursor
Showing entry for Carboxyatractyloside
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
- 292.68
- Refractivity
- 189.11090000000002
- Polarizability
- 26.232807618633508
- Formal Charge
- -2
- Physiological Charge
- -4
- pKa (strongest basic)
- -0.6863997970983317
- pKa (strongest acidic)
- -2.2947555587453943
External Links
No external links
Taxonomy
- Family
- Terpenoids
- Class
- Diterpenoids
- Sub-class
- Not Available
Spectra
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Coffee | Coffee and coffee products | Publications | Show |
Metabolism
No metabolism information available