Identification

PhytoHub ID
PHUB000159
Name
Avenacin A-1
Synonyms
Not Available
CAS Number
Not Available
Average Mass
1094.255
Monoisotopic Mass
1093.545758697
Chemical Formula
C55H83NO21
IUPAC Name
avenacin A 1
InChI Key
SYXUBXTYGFJFEH-PFTGTSLFSA-N
InChI Identifier
InChI=1S/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3/t27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,46+,47+,48+,49+,50+,51+,52+,53-,54+,55-/m1/s1
SMILES
[H][C@@]12C[C@@](C)(C=O)[C@H](C[C@]1(C)[C@@H](O)C[C@]1(C)[C@@]22O[C@@H]2C[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)OC(=O)C1=CC=CC=C1NC
Structure

Calculated Properties

Solubility (ALOGPS)
3.14e-01 g/l
LogS (ALOGPS)
-3.54
LogP (ALOGPS)
1.30
Hydrogen Acceptors
21
Hydrogen Donors
12
Rotatable Bond Count
14
Polar Surface Area
345.84000000000003
Refractivity
267.25049999999993
Polarizability
114.83161770627456
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
2.131699965973757
pKa (strongest acidic)
11.87477210832018
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Taxonomy

Family
Terpenoids
Class
Triterpenoids
Sub-class
Saponins

Spectra

No spectra information available

Food Sources

NameGroup
OatCereals and cereal products PublicationsShow

Metabolism

No metabolism information available

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