Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25928
- Core Entity Id
- 32012
- Source Entity Count
- 1
- Preferred Name
- Methionine sulfoxide
- Name En
- Pubchem Id
- 10062737
- Smiles Canonical
- CS(=O)CCC(C(=O)O)N
- Molecular Formula
- C5H11NO3S
- Molecular Weight
- 165.2140
- Inchikey
- QEFRNWWLZKMPFJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
- Isomeric Smiles
- CS(=O)CCC(C(=O)O)N
- Cas Id
- Ob Score
- Mol Logp
- -0.8331
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methionine Sulfoxide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methionine sulfoxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methionine sulfoxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methionine sulfoxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
methionine sulfoxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Amino-4-(methylsulfinyl)butanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-amino-4-methylsulfinylbutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
454-41-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
454-41-1
Role
alias
Source
HERB_v2
Preferred
No
Name
62697-73-8
Role
alias
Source
HERB_v2
Preferred
No
Name
62697-73-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 2-amino-4-(methylsulfinyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 2-amino-4-(methylsulfinyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-Methionine sulfoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-Methionine sulfoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00002620
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00002620
Role
alias
Source
itcmdb_public
Preferred
No
Name
Uethionine, S-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Uethionine, S-oxide
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Amino-4-(methylsulfinyl)butanoic acid2-amino-4-methylsulfinylbutanoic acid454-41-162697-73-8Butanoic acid, 2-amino-4-(methylsulfinyl)-DL-Methionine sulfoxideMFCD00002620Uethionine, S-oxide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034828
Npass
NPC206122
Tcmid
13817
Sym Map
SMIT16475
Pub Chem
10062737158980847
Tcmbank
TCMBANKIN034825
Etcm Ingredient
Methionine sulfoxide
Itcmdb Generated
ITX-INGREDIENT-DEF7F069FB7C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
Mol Wt
165.214
Smiles
CS(=O)CCC(C(=O)O)N
Mol Log P
-0.8330999999999991
Version
v1,v2
In Ch Ikey
QEFRNWWLZKMPFJ-UHFFFAOYSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.569
Num Hacceptors
3
Isomeric Smiles
CS(=O)CCC(C(=O)O)N
Canonical Smiles
CS(=O)CCC(C(=O)O)N
Herb Alias Names
DL-Methionine sulfoxide62697-73-8454-41-1dl-methioninesulfoxide2-Amino-4-(methylsulfinyl)butanoic acid2-amino-4-methylsulfinylbutanoic acidButanoic acid, 2-amino-4-(methylsulfinyl)-Uethionine, S-oxideMFCD00002620
Molecular Weight
165.050
Molecular Weight
165.21 g/mol
Molecular Formula
C5H11NO3S
Molecular Formula
C5H11NO3S
Molecular Formula
C5H11NO3S
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.532