ITCMDBv1
IngredientID 2579

(2r,3s)-3-hydroxy-2-methylbutanoic acid

C5H10O3

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2579
Core Entity Id
6055
Source Entity Count
1
Preferred Name
(2r,3s)-3-hydroxy-2-methylbutanoic acid
Name En
Pubchem Id
11815846
Smiles Canonical
CC(C(C)O)C(=O)O
Molecular Formula
C5H10O3
Molecular Weight
118.1320
Inchikey
VEXDRERIMPLZLU-DMTCNVIQSA-N
Inchi
InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4+/m1/s1
Isomeric Smiles
C[C@H]([C@H](C)O)C(=O)O
Cas Id
473-86-9
Ob Score
50.9800
Mol Logp
0.0879
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
2
Drug Likeness
0.5400
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(2R,3S)-3-Hydroxy-2-Methylbutanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,3S)-3-Hydroxy-2-Methylbutanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,3S)-3-hydroxy-2-methylbutanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3S)-3-hydroxy-2-methylbutanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2r,3s)-3-hydroxy-2-methylbutanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2r,3s)-3-hydroxy-2-methylbutanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-erythro-Nilate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-erythro-Nilic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S)-3-HYDROXY-2-METHYL-BUTANOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S)-3-HYDROXY-2-METHYL-BUTANOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S)-3-Hydroxy-2-methylbutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S)-3-Hydroxy-2-methylbutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S)-3-hydroxy-2-methyl-butanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S)-3-hydroxy-2-methyl-butyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
66729-02-0
Role
alias
Source
HERB_v2
Preferred
No
Name
66729-02-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:173461
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:173461
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80473410
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80473410
Role
alias
Source
itcmdb_public
Preferred
No
Name
Erythronilate
Role
alias
Source
HERB_v2
Preferred
No
Name
Erythronilic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2932270
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2932270
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nilic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nilicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
nilicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Methyl-3-hydroxybutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-3-hydroxybutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-3-hydroxy-2-butanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hydroxy-2-methylbutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hydroxy-2-methylbutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
473-86-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 3-hydroxy-2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Methyl-beta-hydroxybutyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
nilic acid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-erythro-Nilate(-)-erythro-Nilic acid(2R,3S)-3-HYDROXY-2-METHYL-BUTANOIC ACID(2R,3S)-3-Hydroxy-2-methylbutyric acid(2R,3S)-3-hydroxy-2-methyl-butyric acid66729-02-0CHEBI:173461DTXSID80473410ErythronilateErythronilic acidSCHEMBL2932270Nilic acidNilicacid2-Methyl-3-hydroxybutanoic acid2-Methyl-3-hydroxybutyric acid2-methyl-3-hydroxy-2-butanoic acid3-hydroxy-2-methylbutanoic acid3-hydroxy-2-methylbutyric acid473-86-9Butanoic acid, 3-hydroxy-2-methyl-alpha-Methyl-beta-hydroxybutyrate

Cross References

Trusted external identifiers retained for this final record.

Cas
473-86-9
Herb
HBIN006471HBIN036982
Npass
NPC326501
Tcmid
1558825405
Tcmsp
MOL005259
Sym Map
SMIT07044SMIT16855
Pub Chem
11815846160471
Tcmbank
TCMBANKIN019375TCMBANKIN019561
Etcm Ingredient
(2R,3S)-3-hydroxy-2-methylbutanoic acidNilic acid
Itcmdb Generated
ITX-INGREDIENT-19DA6288DE84ITX-INGREDIENT-61514A106AD9

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4+/m1/s1
Mol Wt
118.132
Cas Id
473-86-9
Smiles
CC(C(C)O)C(=O)O
Mol Log P
0.08789999999999998
Version
v1,v2
In Ch Ikey
VEXDRERIMPLZLU-DMTCNVIQSA-N
Ob Score
50.9850.9800198250.98002
Suppress
0
Num Hdonors
2
Drug Likeness
0.54
Num Hacceptors
2
Isomeric Smiles
C[C@H]([C@H](C)O)C(=O)O
Molecule Weight
118.15
Canonical Smiles
CC(C(C)O)C(=O)O
Herb Alias Names
Erythronilic acid66729-02-0(2R,3S)-3-Hydroxy-2-methylbutyric acidErythronilate(-)-erythro-Nilate(-)-erythro-Nilic acid(2R,3S)-3-HYDROXY-2-METHYL-BUTANOIC ACIDSCHEMBL2932270DTXSID80473410CHEBI:173461
Molecular Weight
118.060
Molecular Weight
118.13
Molecular Formula
C5H10O3
Molecular Formula
C5H10O3
Molecular Formula
C5H10O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.540