Identification

PhytoHub ID
PHUB000160
Name
Avenacin B-2
Synonyms
Not Available
CAS Number
Not Available
Average Mass
1049.214
Monoisotopic Mass
1048.524294976
Chemical Formula
C54H80O20
IUPAC Name
avenacin B-2
InChI Key
RTMPAEPNXWUCGZ-ITFDNFFVSA-N
InChI Identifier
InChI=1S/C54H80O20/c1-48(2)29-13-16-52(6)30(17-34-54(74-34)31-18-49(3,24-57)35(71-44(66)25-11-9-8-10-12-25)20-51(31,5)32(58)19-53(52,54)7)50(29,4)15-14-33(48)72-47-43(73-46-42(65)40(63)37(60)27(22-56)69-46)38(61)28(23-67-47)70-45-41(64)39(62)36(59)26(21-55)68-45/h8-12,24,26-43,45-47,55-56,58-65H,13-23H2,1-7H3/t26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46+,47+,49+,50+,51+,52-,53+,54-/m1/s1
SMILES
CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@H]2O[C@]22[C@@H]3C[C@@](C)(C=O)[C@H](C[C@]3(C)[C@@H](O)C[C@@]12C)OC(=O)C1=CC=CC=C1)O[C@@H]1OC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.13e-01 g/l
LogS (ALOGPS)
-3.97
LogP (ALOGPS)
1.75
Hydrogen Acceptors
19
Hydrogen Donors
10
Rotatable Bond Count
12
Polar Surface Area
313.58
Refractivity
255.28199999999987
Polarizability
111.0782013461835
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9810835766873387
pKa (strongest acidic)
11.873923173185982
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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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