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Herb: 11Ingredient: 1Target: 12Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26523
- Core Entity Id
- 32670
- Source Entity Count
- 1
- Preferred Name
- Mli
- Name En
- Pubchem Id
- 867
- Smiles Canonical
- C(C(=O)O)C(=O)O
- Molecular Formula
- C3H4O4
- Molecular Weight
- 104.0610
- Inchikey
- OFOBLEOULBTSOW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
- Isomeric Smiles
- C(C(=O)O)C(=O)O
- Cas Id
- Ob Score
- 21.6895
- Mol Logp
- -0.4543
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4650
- Polar Surface Area
- 74.5900
- Molecular Volume
- 72.7100
- Alogp
- -0.3940
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Malonicacid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Mli
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
MLI
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Malonic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Malonic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Malonicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Malonicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Malonicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mli
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mli
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mli
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
多花白芸豆;多花菜豆;旱芹;绞股蓝;麦芽;甜菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUO HUA CAI DOU; HAN QIN; JIAO GU LAN; MAI YA; TIAN CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Scarlet Runner Bean; Wildcelery ; Fiveleaf Gynostemma; BarIey Germinating Fruit; Common Beet
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,3-Propanedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Propanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Propanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
141-82-2
Role
alias
Source
HERB_v2
Preferred
No
Name
141-82-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
141-82-2
Role
alias
Source
TCMBank
Preferred
No
Name
211863-95-5
Role
alias
Source
TCMBank
Preferred
No
Name
4-02-00-01874 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
46938U_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
49323_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-15375
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-017691
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1751370
Role
alias
Source
TCMBank
Preferred
No
Name
C00383
Role
alias
Source
TCMBank
Preferred
No
Name
C02028
Role
alias
Source
TCMBank
Preferred
No
Name
C04025
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:30794
Role
alias
Source
TCMBank
Preferred
No
Name
Carboxyacetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Carboxyacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Carboxyacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DICARBOXYLIC ACID C3
Role
alias
Source
TCMBank
Preferred
No
Name
Dicarboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
Dicarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Dicarboxymethane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dicarboxymethane
Role
alias
Source
HERB_v2
Preferred
No
Name
Dicarboxymethane
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 205-503-0
Role
alias
Source
TCMBank
Preferred
No
Name
H2malo
Role
alias
Source
TCMBank
Preferred
No
Name
HOOC-CH2-COOH
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina malonova
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kyselina malonova
Role
alias
Source
HERB_v2
Preferred
No
Name
Kyselina malonova [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA01170041
Role
alias
Source
TCMBank
Preferred
No
Name
M1296_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
METAHNEDICARBOXYLIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
MLA
Role
alias
Source
TCMBank
Preferred
No
Name
MLI
Role
alias
Source
TCMBank
Preferred
No
Name
Malonate standard for IC
Role
alias
Source
TCMBank
Preferred
No
Name
Malonic acid (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Methanedicarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methanedicarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Methanedicarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
NSC8124
Role
alias
Source
TCMBank
Preferred
No
Name
PROPANEDIOIC ACID MALONIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
PROPANEDIOLIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
Propanedioic acid (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
ST5213926
Role
alias
Source
TCMBank
Preferred
No
Name
USAF EK-695
Role
alias
Source
itcmdb_public
Preferred
No
Name
USAF EK-695
Role
alias
Source
HERB_v2
Preferred
No
Name
Usaf ek-695
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QV1VQ
Role
alias
Source
TCMBank
Preferred
No
Name
alpha,omega-Dicarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
malonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
malonate
Role
alias
Source
HERB_v2
Preferred
No
Name
malonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
malonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
malonic acid
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio.2007.22-comp12
Role
alias
Source
TCMBank
Preferred
No
Name
propanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
propanedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
propanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
MalonicacidMalonic acid多花白芸豆;多花菜豆;旱芹;绞股蓝;麦芽;甜菜DUO HUA CAI DOU; HAN QIN; JIAO GU LAN; MAI YA; TIAN CAIScarlet Runner Bean; Wildcelery ; Fiveleaf Gynostemma; BarIey Germinating Fruit; Common Beet1,3-Propanedioic acid141-82-2211863-95-54-02-00-01874 (Beilstein Handbook Reference)46938U_SUPELCO49323_FLUKAAI3-15375AIDS-017691BRN 1751370C00383C02028C04025CHEBI:30794Carboxyacetic acidDICARBOXYLIC ACID C3DicarboxylateDicarboxylic acidDicarboxymethaneEINECS 205-503-0H2maloHOOC-CH2-COOHInChI=1/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7Kyselina malonovaKyselina malonova [Czech]LMFA01170041M1296_SIALMETAHNEDICARBOXYLIC ACIDMLAMalonate standard for ICMalonic acid (8CI)Methanedicarboxylic acidNSC8124PROPANEDIOIC ACID MALONIC ACIDPROPANEDIOLIC ACIDPropanedioic acid (9CI)ST5213926USAF EK-695WLN: QV1VQalpha,omega-Dicarboxylic acidmalonatenchembio.2007.22-comp12propanedioic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
141-82-2
Herb
HBIN034330HBIN035597
Tcmid
1343231481
Tcmsp
MOL001738
Sym Map
SMIT04107SMIT16415
Pub Chem
867
Tcmbank
TCMBANKIN056445TCMBANKIN057922
Etcm Ingredient
MLIMalonic acid
Itcmdb Generated
ITX-INGREDIENT-4F4D9917974BITX-INGREDIENT-9BBE0338D210ITX-INGREDIENT-BF44110BD2DD
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.95021
Jx
3.0674
Jy
3.39974
Bic
0.65007
Cic
0.85714
Phi
2.17837
Sic
0.69467
Log D
-3.146
Sc 0
7
Sc 1
6
Sc 2
7
Type
Other ingredients
Alog P
-0.394
Chi 0
5.8618
Chi 1
3.12589
Chi 2
3.02339
In Ch I
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
Mol Wt
104.061
Pmi X
11.9383
Energy
3.46
Sc 3 C
2
Sc 3 P
4
Smiles
C(C(=O)O)C(=O)OO([H])C(C([H])([H])C(O[H])=O)=O
Zagreb
26
Chi 3 C
0.81649
Chi 3 P
0.9428
Chi V 0
3.41803
Chi V 1
1.56256
Chi V 2
0.96425
Kappa 1
7
Kappa 2
3.06122
Kappa 3
6
Mol Log P
-0.4543
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
18.987
Chi 3 Ch
0
Dipole X
0.00009
Dipole Y
-1.45916
Dipole Z
-0.00028
Iac Mean
1.57262
In Ch Ikey
OFOBLEOULBTSOW-UHFFFAOYSA-N
Is Chiral
0
Ob Score
21.6895229521.68952321.69
Suppress
0
Tcm Name
多花白芸豆;多花菜豆;旱芹;绞股蓝;麦芽;甜菜
Admet Bbb
-1.482
Chi V 3 C
0.12909
Chi V 3 P
0.30245
Es Sum D O
18.857
Es Sum T N
0
E Adj Equ
34.7068
E Adj Mag
53.303
Hba Count
2
Hbd Count
0
Iac Total
17.2989
Jurs Rasa
0.13888
Jurs Rncg
0.27725
Jurs Rncs
14.7939
Jurs Rpcg
0.40892
Jurs Rpcs
4.24691
Jurs Rpsa
0.86111
Jurs Sasa
233.032
Jurs Tasa
32.3645
Jurs Tpsa
200.668
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
29.2769
Shadow Xz
21.1838
Shadow Yz
13.269
Shadow Nu
2.36427
Tcm Name2
DUO HUA CAI DOU; HAN QIN; JIAO GU LAN; MAI YA; TIAN CAI
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/2003_3d_all/5155.mol2
Reference
2658
Chi V 3 Ch
0
Dipole Mag
1.45915
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
15.406
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.25999
Kappa 2 Am
2.43588
Kappa 3 Am
5.26
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.625
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-128.693
Jurs Dpsa 3
64.3045
Jurs Fnsa 1
0.77612
Jurs Fnsa 2
-0.92752
Jurs Fnsa 3
-0.23656
Jurs Fpsa 1
0.22387
Jurs Fpsa 2
0.14686
Jurs Fpsa 3
0.03939
Jurs Pnsa 1
180.863
Jurs Pnsa 2
-216.141
Jurs Pnsa 3
-55.124
Jurs Ppsa 1
52.1697
Jurs Ppsa 3
9.18043
Jurs Wnsa 1
42.1469
Jurs Wnsa 2
-50.3678
Jurs Wnsa 3
-12.8457
Jurs Wpsa 1
12.1572
Jurs Wpsa 3
2.13933
Num Pi Bonds
0
Tcm Name En
Scarlet Runner Bean; Wildcelery ; Fiveleaf Gynostemma; BarIey Germinating Fruit; Common Beet
Admet Psa 2 D
76.232
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.806
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
-0.395
Admet Ext Ppb
-5.7957
Drug Likeness
0.465
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
4
Num Ring Bonds
0
Organic Count
7
Rad Of Gyration
1.50334
Shadow Xyfrac
0.68744
Shadow Xzfrac
0.77506
Shadow Yzfrac
0.73662
Strain Energy
3.18
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
104.011
Molecular Sasa
243.831
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.0386
Shadow Ylength
5.29795
Shadow Zlength
3.40003
Admet Bbb Level
3
Isomeric Smiles
C(C(=O)O)C(=O)O
Molecular Savol
216.996
Molecule Weight
104.07
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.77482
Admet Solubility
0.727
Canonical Smiles
C(C(=O)O)C(=O)O
Herb Alias Names
malonic acidpropanedioic acid141-82-2DicarboxymethaneCarboxyacetic acidMethanedicarboxylic acidmalonateKyselina malonovaUSAF EK-6951,3-Propanedioic acid
Minimized Energy
0.28
Molecular Weight
104.010
Molecular Volume
72.71
Molecular Weight
104.06 g/mol104.061
Num Macro Chains
0
Molecular Formula
C3H4O4
Molecular Formula
C3H4O4
Molecular Formula
C3H4O4
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
7
Num Explicit Bonds
6
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.159
Admet Ext Hepatotoxic
-5.46673
Admet Unknown Alog P98
0
Molecular Surface Area
108.54
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.579
Admet Ext Ppb Applicability#Md
8.15619
Fda Maximum Daily Dose (Fdamdd)
0.0070.033
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.0459
Admet Ext Ppb Applicability#Mdpvalue
0.999965
Molecular Fractional Polar Surface Area
0.687
Admet Ext Hepatotoxic Applicability#Md
5.32373
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000023
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.3450.465