-
(3R,4R)-3-[(1-carboxyeth-1-en-1-yl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid barium dihydride
-
ChemBase ID:
133962
-
Molecular Formular:
C10H10BaO6
-
Molecular Mass:
363.5098
-
Monoisotopic Mass:
363.95298504
-
SMILES and InChIs
SMILES:
C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O.[Ba]
Canonical SMILES:
O[C@@H]1C=CC(=C[C@H]1OC(=C)C(=O)O)C(=O)O.[Ba]
InChI:
InChI=1S/C10H10O6.Ba/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11;/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15);/t7-,8-;/m1./s1
InChIKey:
SJUFJTZXQMYXSV-SCLLHFNJSA-N
-
Cite this record
CBID:133962 http://www.chembase.cn/molecule-133962.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(3R,4R)-3-[(1-carboxyeth-1-en-1-yl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid barium dihydride
|
|
|
IUPAC Traditional name
|
chorismic acid barium dihydride
|
|
|
Synonyms
|
Chorismic acid barium salt from Enterobacter aerogenes
|
反式-3-([1-羧基乙烯基]氧)-4-羟基-1,5-环己二烯-1-羧酸
|
分支酸 钡盐 来源于产气肠杆菌
|
|
|
CAS Number
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
3.394281
|
H Acceptors
|
6
|
H Donor
|
3
|
LogD (pH = 5.5)
|
-3.5690978
|
LogD (pH = 7.4)
|
-6.606815
|
Log P
|
-0.12549059
|
Molar Refractivity
|
54.3101 cm3
|
Polarizability
|
20.221416 Å3
|
Polar Surface Area
|
104.06 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
C1259
|
Application Intermediate in the biosynthesis of aromatic amino acids via the shikimate pathway. |
PATENTS
PATENTS
PubChem Patent
Google Patent