precursor

Showing entry for 2-decarboxy-isobetanin

Identification

PhytoHub ID
PHUB000411
Name
2-decarboxy-isobetanin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
507.471
Monoisotopic Mass
507.160936118
Chemical Formula
C23H27N2O11
IUPAC Name
(1E)-1-{2-[(2S,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium
InChI Key
LHFIVCHVGBRMCE-IMUROLJVSA-O
InChI Identifier
InChI=1S/C23H26N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-2-4-25(14(11)8-15(16)27)3-1-10-5-12(21(31)32)24-13(6-10)22(33)34/h1,3,5,7-8,13,17-20,23,26,28-30H,2,4,6,9H2,(H3,27,31,32,33,34)/p+1/t13-,17+,18+,19-,20+,23?/m0/s1
SMILES
[H]N1C(=C\C(C[C@@]1([H])C(O)=O)=C(/[H])\C=[N+]1/CCC2=CC(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C12)C(O)=O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
4.91e-01 g/l
LogS (ALOGPS)
-3.04
LogP (ALOGPS)
-0.89
Hydrogen Acceptors
12
Hydrogen Donors
8
Rotatable Bond Count
6
Polar Surface Area
209.24999999999997
Refractivity
133.0388
Polarizability
49.981083336935825
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-2.981092354907908
pKa (strongest acidic)
3.2154170346601214
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Taxonomy

Family
N-containing compounds
Class
Alkaloids
Sub-class
Betalains

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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