Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26109
- Core Entity Id
- 32211
- Source Entity Count
- 1
- Preferred Name
- Methyl 5-hydroxy-4-oxopentanoate
- Name En
- Pubchem Id
- 10464455
- Smiles Canonical
- COC(=O)CCC(=O)CO
- Molecular Formula
- C6H10O4
- Molecular Weight
- 146.1420
- Inchikey
- RKMQRPYLPSKVNS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H10O4/c1-10-6(9)3-2-5(8)4-7/h7H,2-4H2,1H3
- Isomeric Smiles
- COC(=O)CCC(=O)CO
- Cas Id
- Ob Score
- 14.0920
- Mol Logp
- -0.4990
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl 5-Hydroxy-4-Oxopentanoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methyl 5-Hydroxy-4-Oxopentanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl 5-hydroxy-4-oxopentanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl 5-hydroxy-4-oxopentanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl 5-hydroxy-4-oxopentanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
methyl 5-hydroxy-4-oxopentanoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
二蕊荷莲豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ER RUI HE LIAN DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
5-hydroxy-4-keto-valeric acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-4-oxo-pentanoic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-4-oxo-pentanoic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-4-oxopentanoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
66274-27-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
66274-27-9
Role
alias
Source
HERB_v2
Preferred
No
Name
EN300-6194045
Role
alias
Source
itcmdb_public
Preferred
No
Name
EN300-6194045
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 5-hydroxy-4-oxopentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 5-hydroxy-4-oxopentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1689977
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1689977
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 5-hydroxy-4-oxo-pentanoate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl5-hydroxy-4-oxopentanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl5-hydroxy-4-oxopentanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
二蕊荷莲豆ER RUI HE LIAN DOU5-hydroxy-4-keto-valeric acid methyl ester5-hydroxy-4-oxo-pentanoic acid methyl ester5-hydroxy-4-oxopentanoic acid methyl ester66274-27-9EN300-6194045Methyl 5-hydroxy-4-oxopentanoic acidSCHEMBL1689977methyl 5-hydroxy-4-oxo-pentanoatemethyl5-hydroxy-4-oxopentanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035035
Npass
NPC194955
Tcmid
14511
Tcmsp
MOL011324
Sym Map
SMIT12246
Pub Chem
10464455
Tcmbank
TCMBANKIN044855
Etcm Ingredient
methyl 5-hydroxy-4-oxopentanoate
Itcmdb Generated
ITX-INGREDIENT-31A1BFF7B88D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H10O4/c1-10-6(9)3-2-5(8)4-7/h7H,2-4H2,1H3
Mol Wt
146.142
Mol Log P
-0.4990000000000003
Version
v1,v2
In Ch Ikey
RKMQRPYLPSKVNS-UHFFFAOYSA-N
Ob Score
14.09214.092239
Suppress
0
Tcm Name
二蕊荷莲豆
Tcm Name2
ER RUI HE LIAN DOU
Mol2 Path
/TCM_database/2007_3d_all/14519.mol2
Reference
4758
Num Hdonors
1
Drug Likeness
0.543
Num Hacceptors
4
Isomeric Smiles
COC(=O)CCC(=O)CO
Molecule Weight
146.16
Canonical Smiles
COC(=O)CCC(=O)CO
Herb Alias Names
66274-27-9methyl5-hydroxy-4-oxopentanoateSCHEMBL1689977Methyl 5-hydroxy-4-oxopentanoic acid5-hydroxy-4-oxo-pentanoic acid methyl esterEN300-6194045
Molecular Weight
146.060
Molecular Weight
146.14 g/mol
Molecular Formula
C6H10O4
Molecular Formula
C6H10O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.078
Quantitative Estimate Of Drug Likeness（Qed）
0.543