Avenacin A-1
precursor
Showing entry for Avenacin A-1
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
External Links
- ChEBI
- 27408
- PubChem
- 441907
- MetaboLights
- MTBLC27408
Taxonomy
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Spectra
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Oat | Cereals and cereal products | Publications | Show |
Metabolism
No metabolism information available
Avenacin A-1