Identification

PhytoHub ID
PHUB000065
Name
Monotropein
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
390.341
Monoisotopic Mass
390.116211528
Chemical Formula
C16H22O11
IUPAC Name
monotropein
InChI Key
HPWWQPXTUDMRBI-NJPMDSMTSA-N
InChI Identifier
InChI=1S/C16H22O11/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/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1
SMILES
[H][[email protected]]12C=C[[email protected]](O)(CO)[[email protected]@]1([H])[[email protected]](O[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O)OC=C2C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
5.02e+01 g/l
LogS (ALOGPS)
-0.89
LogP (ALOGPS)
-1.91
Hydrogen Acceptors
11
Hydrogen Donors
7
Rotatable Bond Count
5
Polar Surface Area
186.36999999999998
Refractivity
85.01739999999998
Polarizability
36.6225388734109
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.9810847602026636
pKa (strongest acidic)
3.9137748463385265
Number of Rings
3
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

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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