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Herb: 3Ingredient: 1Target: 7Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25886
- Core Entity Id
- 31965
- Source Entity Count
- 1
- Preferred Name
- Mesaconate
- Name En
- Pubchem Id
- 638129
- Smiles Canonical
- CC(=CC(=O)O)C(=O)O
- Molecular Formula
- C5H6O4
- Molecular Weight
- 130.0990
- Inchikey
- HNEGQIOMVPPMNR-NSCUHMNNSA-N
- Inchi
- InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
- Isomeric Smiles
- C/C(=C\C(=O)O)/C(=O)O
- Cas Id
- 498-24-8
- Ob Score
- 69.7700
- Mol Logp
- 0.1019
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5200
- Polar Surface Area
- 74.5900
- Molecular Volume
- 99.8100
- Alogp
- 0.4850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mesaconate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
MESACONATE
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mesaconate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mesaconate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mesaconate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mesaconic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mesaconic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mesaconic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mesaconic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
甘蔗
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN ZHE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sweetcane Culm
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-2-METHYLBUT-2-ENEDIOIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-methyl-2-butanedionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-methylbut-2-enedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
131040_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenedioic acid, 2-methyl-, (2E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenedioic acid, 2-methyl-, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenedioic acid, 2-methyl-, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butenedioic acid, 2-methyl-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenedioic acid, 2-methyl-, (E)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenedioic acid, 2-methyl-, (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methylfumaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylfumaric acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methylfumaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methylbut-2-enedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-methylfumarate
Role
alias
Source
TCMBank
Preferred
No
Name
4-02-00-02231 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
498-24-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
498-24-8
Role
alias
Source
HERB_v2
Preferred
No
Name
498-24-8
Role
alias
Source
TCMBank
Preferred
No
Name
63880_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1722680
Role
alias
Source
TCMBank
Preferred
No
Name
Butenedioic acid, methyl-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
C01732
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-859-2
Role
alias
Source
TCMBank
Preferred
No
Name
Fumaric acid, methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Fumaric acid, methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Fumaric acid, methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kyselina mesakonova
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kyselina mesakonova
Role
alias
Source
HERB_v2
Preferred
No
Name
Kyselina mesakonova [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
MESACONIC ACID, MESACONATE
Role
alias
Source
TCMBank
Preferred
No
Name
Maleic acid, methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Methylfumaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylfumaric acid
Role
alias
Source
TCMBank
Preferred
No
Name
Methylfumaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC32949
Role
alias
Source
TCMBank
Preferred
No
Name
NSC65438
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QVY1&U1VQ
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QVY1&U1VQ -T
Role
alias
Source
TCMBank
Preferred
No
Name
cis-Methylbutenedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
mesaconate
Role
alias
Source
itcmdb_public
Preferred
No
Name
mesaconate
Role
alias
Source
HERB_v2
Preferred
No
Name
mesaconic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
mesaconic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
mesaconic acid
Role
alias
Source
TCMBank
Preferred
No
Name
trans-1-Propene-1,2-dicarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
trans-1-Propene-1,2-dicarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-1-Propene-1,2-dicarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-Methyl-2-butenedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-Methyl-2-butenedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
trans-2-Methyl-2-butenedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Mesaconic acid甘蔗GAN ZHESweetcane Culm(2E)-2-METHYLBUT-2-ENEDIOIC ACID(E)-2-methyl-2-butanedionic acid(E)-2-methylbut-2-enedioic acid131040_ALDRICH2-Butenedioic acid, 2-methyl-, (2E)-2-Butenedioic acid, 2-methyl-, (E)-2-Butenedioic acid, 2-methyl-, (E)- (9CI)2-Butenedioic acid, 2-methyl-, (Z)-2-Methylfumaric acid2-methylbut-2-enedioic acid2-methylfumarate4-02-00-02231 (Beilstein Handbook Reference)498-24-863880_FLUKABRN 1722680Butenedioic acid, methyl-, (E)-C01732EINECS 207-859-2Fumaric acid, methyl-Kyselina mesakonovaKyselina mesakonova [Czech]MESACONIC ACID, MESACONATEMaleic acid, methyl-Methylfumaric acidNSC32949NSC65438WLN: QVY1&U1VQWLN: QVY1&U1VQ -Tcis-Methylbutenedioic acidtrans-1-Propene-1,2-dicarboxylic acidtrans-2-Methyl-2-butenedioic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
498-24-8
Herb
HBIN034772HBIN034773
Npass
NPC97347NPC97348
Tcmid
1378631514
Tcmsp
MOL007189
Sym Map
SMIT08673
Pub Chem
638129
Tcmbank
TCMBANKIN054321TCMBANKIN058730
Etcm Ingredient
Mesaconic acid
Itcmdb Generated
ITX-INGREDIENT-60E405FFEFA1ITX-INGREDIENT-83D62995EDB1
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.41938
Jx
3.94764
Jy
4.24147
Bic
0.69935
Cic
0.75054
Phi
2.76543
Sic
0.76323
Log D
-2.059
Sc 0
9
Sc 1
8
Sc 2
10
Type
Other ingredients
Alog P
0.485
Chi 0
7.43915
Chi 1
4.03658
Chi 2
3.85085
In Ch I
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
Mol Wt
130.099
Pmi X
20.9543
Cas Id
498-24-8
Energy
4.9
Sc 3 C
3
Sc 3 P
8
Smiles
CC(=CC(=O)O)C(=O)OO([H])C(=O)\C([H])=C(\C(O[H])=O)/C([H])([H])[H]
Zagreb
36
Chi 3 C
0.97728
Chi 3 P
1.98126
Chi V 0
4.78827
Chi V 1
2.18281
Chi V 2
1.47074
Kappa 1
9
Kappa 2
3.92
Kappa 3
4.5
Mol Log P
0.1018999999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
29.039
Chi 3 Ch
0
Dipole X
0.07064
Dipole Y
0.01043
Dipole Z
-0.00005
Iac Mean
1.56559
In Ch Ikey
HNEGQIOMVPPMNR-NSCUHMNNSA-N
Is Chiral
0
Ob Score
69.7769.77020569.77020516
Suppress
0
Tcm Name
甘蔗
Admet Bbb
-1.21
Chi V 3 C
0.24268
Chi V 3 P
0.67732
Es Sum D O
19.677
Es Sum T N
0
E Adj Equ
57.3464
E Adj Mag
86.4386
Hba Count
2
Hbd Count
0
Iac Total
23.4839
Jurs Rasa
0.26531
Jurs Rncg
0.27071
Jurs Rncs
14.5611
Jurs Rpcg
0.46434
Jurs Rpcs
4.71041
Jurs Rpsa
0.73468
Jurs Sasa
275.833
Jurs Tasa
73.1824
Jurs Tpsa
202.651
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
38.2306
Shadow Xz
24.0483
Shadow Yz
17.0831
Shadow Nu
2.64101
Tcm Name2
GAN ZHE
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/5319.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.07141
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
16.092
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8
Kappa 2 Am
3.11111
Kappa 3 Am
3.57142
Num Hdonors
2
Num Chains
4
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
0.641
Es Sum Dss C
-2.63
Es Sum S Ch3
1.218
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-185.02
Jurs Dpsa 3
62.2571
Jurs Fnsa 1
0.83538
Jurs Fnsa 2
-1.01317
Jurs Fnsa 3
-0.20286
Jurs Fpsa 1
0.16461
Jurs Fpsa 2
0.10133
Jurs Fpsa 3
0.02284
Jurs Pnsa 1
230.426
Jurs Pnsa 2
-279.465
Jurs Pnsa 3
-55.9553
Jurs Ppsa 1
45.4069
Jurs Ppsa 3
6.30178
Jurs Wnsa 1
63.5593
Jurs Wnsa 2
-77.0859
Jurs Wnsa 3
-15.4344
Jurs Wpsa 1
12.5247
Jurs Wpsa 3
1.73824
Num Pi Bonds
0
Tcm Name En
Sweetcane Culm
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
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
0.485
Admet Ext Ppb
-4.42412
Drug Likeness
0.52
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
1
Es Count Dss C
3
Es Count S Ch3
1
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
6
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
1.7663
Shadow Xyfrac
0.6505
Shadow Xzfrac
0.78765
Shadow Yzfrac
0.76767
Strain Energy
3.21
Es Count Ss Ch2
0
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
130.027
Molecular Sasa
279.394
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.97965
Shadow Ylength
6.54486
Shadow Zlength
3.40007
Admet Bbb Level
3
Isomeric Smiles
C/C(=C\C(=O)O)/C(=O)O
Molecular Savol
248.255
Molecule Weight
130.11
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.12465
Admet Solubility
-0.211
Canonical Smiles
CC(=CC(=O)O)C(=O)O
Herb Alias Names
mesaconic acid498-24-82-Methylfumaric acidMethylfumaric acid2-Butenedioic acid, 2-methyl-, (2E)-Fumaric acid, methyl-trans-2-Methyl-2-butenedioic acidtrans-1-Propene-1,2-dicarboxylic acidKyselina mesakonova
Minimized Energy
1.69
Molecular Weight
130.030
Molecular Volume
99.81
Molecular Weight
130.099130.1
Num Macro Chains
0
Molecular Formula
C5H6O4
Molecular Formula
C5H6O4
Molecular Formula
C5H6O4
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
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
-1.048
Admet Ext Hepatotoxic
-2.68832
Admet Unknown Alog P98
0
Molecular Surface Area
142.72
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
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
0.505
Admet Ext Ppb Applicability#Md
9.09954
Fda Maximum Daily Dose (Fdamdd)
0.009
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.142
Admet Ext Ppb Applicability#Mdpvalue
0.995011
Molecular Fractional Polar Surface Area
0.522
Admet Ext Hepatotoxic Applicability#Md
7.3736
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.094708
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.981129
Quantitative Estimate Of Drug Likeness（Qed）
0.520