precursor

Showing entry for Monotropein (6,7-dihydro-)

Identification

PhytoHub ID
PHUB000066
Name
Monotropein (6,7-dihydro-)
Systematic Name
Not Available
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,7H,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
Similar Structures

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
36.770558888752774
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.9810847601928367
pKa (strongest acidic)
3.99568034802688
Number of Rings
3
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Miscellaneous terpenoids
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
American cranberryFruit, Berries PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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