Identification

PhytoHub ID
PHUB000426
Name
Isophyllocactin
Synonyms
  • isobetanidin 5-O-(6'-O-malonyl)-beta-glucoside
CAS Number
Not Available
Average Mass
650.546
Monoisotopic Mass
650.159532894
Chemical Formula
C28H30N2O16
IUPAC Name
(1E,2S)-5-{[(3R,4R,5S,6R)-6-[(4-carboxybutanoyl)oxy]-3,4,5-trihydroxyoxan-2-yl]oxy}-1-{2-[(4Z)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate
InChI Key
DCGMVLYJFORYIG-VJCXAXFISA-N
InChI Identifier
InChI=1S/C28H30N2O16/c31-17-10-15-12(8-16(26(42)43)30(15)5-4-11-6-13(24(38)39)29-14(7-11)25(40)41)9-18(17)44-27-22(36)21(35)23(37)28(46-27)45-20(34)3-1-2-19(32)33/h4-6,9-10,14,16,21-23,27-28,35-37H,1-3,7-8H2,(H5,31,32,33,38,39,40,41,42,43)/t14?,16-,21+,22+,23-,27?,28-/m0/s1
SMILES
O[C@H]1[C@H](O)[C@@H](OC(=O)CCCC(O)=O)OC(OC2=C(O)C=C3C(C[C@@H](C([O-])=O)\[N+]3=C/C=C3/CC(NC(=C3)C(O)=O)C(O)=O)=C2)[C@@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.97e-01 g/l
LogS (ALOGPS)
-3.55
LogP (ALOGPS)
0.16
Hydrogen Acceptors
16
Hydrogen Donors
8
Rotatable Bond Count
12
Polar Surface Area
292.74999999999994
Refractivity
169.41900000000012
Polarizability
61.28739498176863
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.9582457504198745
pKa (strongest acidic)
1.452738733236206
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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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