Identification

PhytoHub ID
PHUB000066
Name
Monotropein (6,7-dihydro-)
Synonyms
Not Available
CAS Number
Not Available
Average Mass
392.357
Monoisotopic Mass
392.131861593
Chemical Formula
C16H24O11
IUPAC Name
(1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylic acid
InChI Key
PMUMTYKKCFIWAK-NJPMDSMTSA-N
InChI Identifier
InChI=1S/C16H24O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h4,6,8-12,14-15,17-21,24H,1-3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1
SMILES
[H][C@]12CC[C@](O)(CO)[C@@]1([H])[C@]([H])(O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OC=C2C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
9.30e+01 g/l
LogS (ALOGPS)
-0.63
LogP (ALOGPS)
-2.07
Hydrogen Acceptors
11
Hydrogen Donors
7
Rotatable Bond Count
5
Polar Surface Area
186.37
Refractivity
84.05479999999999
Polarizability
36.77055888875279
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.9810847601928367
pKa (strongest acidic)
4.187724587187087
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Taxonomy

Family
Terpenoids
Class
Miscellaneous terpenoids
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

Metabolism

No metabolism information available

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