Identification

PhytoHub ID
PHUB001002
Name
Dihydroperillic acid glucuronide (trans-)
Synonyms
Not Available
CAS Number
Not Available
Average Mass
344.36
Monoisotopic Mass
344.147117733
Chemical Formula
C16H24O8
IUPAC Name
3,4,5-trihydroxy-6-[(1s,4s)-4-(prop-1-en-2-yl)cyclohexanecarbonyloxy]oxane-2-carboxylic acid
InChI Key
SOFCHPTZCVYNEZ-GBZOVYLJSA-N
InChI Identifier
InChI=1S/C16H24O8/c1-7(2)8-3-5-9(6-4-8)15(22)24-16-12(19)10(17)11(18)13(23-16)14(20)21/h8-13,16-19H,1,3-6H2,2H3,(H,20,21)/t8-,9+,10?,11?,12?,13?,16?
SMILES
CC(=C)[C@H]1CC[C@H](CC1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.82e+01 g/l
LogS (ALOGPS)
-1.28
LogP (ALOGPS)
0.00
Hydrogen Acceptors
7
Hydrogen Donors
4
Rotatable Bond Count
5
Polar Surface Area
133.52
Refractivity
79.62019999999998
Polarizability
34.4245044587106
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6868986916885653
pKa (strongest acidic)
3.4382814121157828
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Precursor Taxonomy

PrecursorFamilyClassSub-class
LimoneneTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluids
Limonene Dihydroperillic acid glucuronide (trans-)humanurine Publications
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