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: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17135
- Core Entity Id
- 22215
- Source Entity Count
- 1
- Preferred Name
- Dimethyl l-malate
- Name En
- Pubchem Id
- 10285815
- Smiles Canonical
- COC(=O)CC(C(=O)OC)O
- Molecular Formula
- C6H10O5
- Molecular Weight
- 162.1410
- Inchikey
- YSEKNCXYRGKTBJ-BYPYZUCNSA-N
- Inchi
- InChI=1S/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3/t4-/m0/s1
- Isomeric Smiles
- COC(=O)C[C@@H](C(=O)OC)O
- Cas Id
- 70681-41-3
- Ob Score
- 11.4747
- Mol Logp
- -0.9166
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dimethyl D-Malate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dimethyl L-Malate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
R-Dimethyl 2-Hydroxysuccinate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dimethyl D-Malate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dimethyl D-malate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dimethyl D-malate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dimethyl L-Malate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dimethyl d-malate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dimethyl d-malate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dimethyl l-malate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dimethyl l-malate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
R-Dimethyl 2-Hydroxysuccinate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
R-dimethyl 2-hydroxysuccinate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
R-dimethyl 2-hydroxysuccinate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R)-2-hydroxybutanedioic acid dimethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-hydroxysuccinic acid dimethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-Dimethyl 2-hydroxysuccinate
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-Dimethyl 2-hydroxysuccinate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Dimethyl 2-hydroxysuccinate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Dimethyl 2-hydroxysuccinate
Role
alias
Source
HERB_v2
Preferred
No
Name
02318_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Dimethyl (2R)-2-Hydroxybutanedioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Dimethyl (2R)-2-Hydroxybutanedioate
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-dimethyl (2S)-2-hydroxybutanedioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-dimethyl (2S)-2-hydroxybutanedioate
Role
alias
Source
HERB_v2
Preferred
No
Name
455040_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
617-55-0
Role
alias
Source
HERB_v2
Preferred
No
Name
617-55-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
70681-41-3
Role
alias
Source
HERB_v2
Preferred
No
Name
70681-41-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanedioic acid, hydroxy-, dimethyl ester, (2R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanedioic acid, hydroxy-, dimethyl ester, (2R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanedioic acid, hydroxy-, dimethyl ester, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanedioic acid, hydroxy-, dimethyl ester, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-(+)-Malic Acid Dimethyl Ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-(+)-Malic Acid Dimethyl Ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethyl (2S)-2-hydroxybutanedioate
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethyl (2S)-2-hydroxybutanedioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethyl (R)-()-malate
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl (R)-(+)-malate
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethyl (R)-(+)-malate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethyl (R)-2-hydroxysuccinate
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl (S)-(-)-malate
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethyl (S)-(-)-malate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethyl D-(+)-Malate
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethyl D-(+)-Malate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethyl L-(-)-Malate
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethyl L-(-)-Malate
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-(-)-Apple Acid Dimethyl Ester
Role
alias
Source
HERB_v2
Preferred
No
Name
L-(-)-Apple Acid Dimethyl Ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-(-)-Malic Acid Dimethyl Ester
Role
alias
Source
HERB_v2
Preferred
No
Name
L-(-)-Malic Acid Dimethyl Ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00066216
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00066216
Role
alias
Source
HERB_v2
Preferred
No
Name
R-Dimethyl 2-hydroxysuccinate
Role
alias
Source
TCMBank
Preferred
No
Name
dimethyl (2R)-2-hydroxybutanedioate
Role
alias
Source
HERB_v2
Preferred
No
Name
dimethyl (2R)-2-hydroxybutanedioate
Role
alias
Source
TCMBank
Preferred
No
Name
dimethyl (2R)-2-hydroxybutanedioate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Dimethyl D-MalateR-Dimethyl 2-Hydroxysuccinate(2R)-2-hydroxybutanedioic acid dimethyl ester(2R)-2-hydroxysuccinic acid dimethyl ester(R)-Dimethyl 2-hydroxysuccinate(S)-Dimethyl 2-hydroxysuccinate02318_FLUKA1,4-Dimethyl (2R)-2-Hydroxybutanedioate1,4-dimethyl (2S)-2-hydroxybutanedioate455040_ALDRICH617-55-070681-41-3Butanedioic acid, hydroxy-, dimethyl ester, (2R)-Butanedioic acid, hydroxy-, dimethyl ester, (2S)-D-(+)-Malic Acid Dimethyl EsterDimethyl (2S)-2-hydroxybutanedioateDimethyl (R)-()-malateDimethyl (R)-(+)-malateDimethyl (R)-2-hydroxysuccinateDimethyl (S)-(-)-malateDimethyl D-(+)-MalateDimethyl L-(-)-MalateL-(-)-Apple Acid Dimethyl EsterL-(-)-Malic Acid Dimethyl EsterMFCD00066216dimethyl (2R)-2-hydroxybutanedioate
Cross References
Trusted external identifiers retained for this final record.
Cas
70681-41-3
Herb
HBIN024064HBIN024069HBIN041977
Npass
NPC135697NPC307961NPC36641
Tcmid
38103
Tcmsp
MOL000281MOL002188
Sym Map
SMIT02915SMIT04483SMIT26433
Pub Chem
102858151106269712674
Tcmbank
TCMBANKIN061418
Etcm Ingredient
Dimethyl D-malate
Itcmdb Generated
ITX-INGREDIENT-0DEB61711ADBITX-INGREDIENT-5EFDA191E417
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3/t4-/m0/s1InChI=1S/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3/t4-/m1/s1
Mol Wt
162.141
Cas Id
70681-41-3
Smiles
COC(=O)CC(C(=O)OC)O
Mol Log P
-0.9166000000000001
Version
v1,v2v2
In Ch Ikey
YSEKNCXYRGKTBJ-BYPYZUCNSA-NYSEKNCXYRGKTBJ-SCSAIBSYSA-N
Ob Score
11.474664611.47466511.4758.5928.592350807
Suppress
0
Num Hdonors
1
Drug Likeness
0.543
Num Hacceptors
5
Isomeric Smiles
COC(=O)C[C@@H](C(=O)OC)OCOC(=O)C[C@H](C(=O)OC)O
Molecule Weight
162.16
Canonical Smiles
COC(=O)CC(C(=O)OC)O
Herb Alias Names
70681-41-3(R)-Dimethyl 2-hydroxysuccinateD-(+)-Malic Acid Dimethyl EsterDimethyl (R)-(+)-malate1,4-Dimethyl (2R)-2-Hydroxybutanedioatedimethyl (2R)-2-hydroxybutanedioateMFCD00066216Dimethyl D-(+)-MalateButanedioic acid, hydroxy-, dimethyl ester, (2R)-
Molecular Weight
162.050
Molecular Weight
162.14
Molecular Formula
C6H10O5
Molecular Formula
C6H10O5
Molecular Formula
C6H10O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.329