Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 7Herb: 12Ingredient: 1Reference: 5Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26267
- Core Entity Id
- 32387
- Source Entity Count
- 1
- Preferred Name
- Methylglyoxal
- Name En
- Pubchem Id
- 880
- Smiles Canonical
- CC(=O)C=O
- Molecular Formula
- C3H4O2
- Molecular Weight
- 72.0630
- Inchikey
- AIJULSRZWUXGPQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3
- Isomeric Smiles
- CC(=O)C=O
- Cas Id
- Ob Score
- Mol Logp
- -0.2257
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3170
- Polar Surface Area
- 34.1400
- Molecular Volume
- 56.2500
- Alogp
- -0.3070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methylglyoxal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methylglyoxal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methylglyoxal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methylglyoxal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methylglyoxal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-Propanedione
Role
alias
Source
TCMBank
Preferred
No
Name
1-Ketopropionaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
129393-62-0
Role
alias
Source
TCMBank
Preferred
No
Name
194597AC-5BFC-42EA-B6C8-DA2E5FAA13AF
Role
alias
Source
TCMBank
Preferred
No
Name
2-Ketopropionaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Ketopropionaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
2-Ketopropionaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Oxopropanal
Role
alias
Source
TCMBank
Preferred
No
Name
2-Oxopropanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Oxopropanal
Role
alias
Source
HERB_v2
Preferred
No
Name
2-oxo-Propionaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
2-oxopropanoyl
Role
alias
Source
TCMBank
Preferred
No
Name
4-01-00-03631 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
51252-84-7
Role
alias
Source
TCMBank
Preferred
No
Name
722KLD7415
Role
alias
Source
TCMBank
Preferred
No
Name
78-98-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
78-98-8
Role
alias
Source
HERB_v2
Preferred
No
Name
78-98-8
Role
alias
Source
TCMBank
Preferred
No
Name
AB00820
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1A8H
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q1JBA
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q1JBB
Role
alias
Source
TCMBank
Preferred
No
Name
AIJULSRZWUXGPQ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000119318
Role
alias
Source
TCMBank
Preferred
No
Name
AN-23972
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-37250
Role
alias
Source
TCMBank
Preferred
No
Name
Acetalformaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Acetylformyl
Role
alias
Source
TCMBank
Preferred
No
Name
Acetylformyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetylformyl
Role
alias
Source
HERB_v2
Preferred
No
Name
BP-20618
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0906750
Role
alias
Source
TCMBank
Preferred
No
Name
C00546
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-78-98-8
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1741
Role
alias
Source
TCMBank
Preferred
No
Name
CH3COCHO
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17158
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL170721
Role
alias
Source
TCMBank
Preferred
No
Name
CTK2H7121
Role
alias
Source
TCMBank
Preferred
No
Name
D07QPX
Role
alias
Source
TCMBank
Preferred
No
Name
D0G4CI
Role
alias
Source
TCMBank
Preferred
No
Name
DB03587
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_1628
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_21628
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID0021628
Role
alias
Source
TCMBank
Preferred
No
Name
EC 201-164-8
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 201-164-8
Role
alias
Source
TCMBank
Preferred
No
Name
Epitope ID:143620
Role
alias
Source
TCMBank
Preferred
No
Name
F0001-2060
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2969
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0646558
Role
alias
Source
TCMBank
Preferred
No
Name
GTPL6303
Role
alias
Source
TCMBank
Preferred
No
Name
Glyoxal, methyl
Role
alias
Source
TCMBank
Preferred
No
Name
H451
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 7510
Role
alias
Source
TCMBank
Preferred
No
Name
I14-13930
Role
alias
Source
TCMBank
Preferred
No
Name
J-510228
Role
alias
Source
TCMBank
Preferred
No
Name
KB-60264
Role
alias
Source
TCMBank
Preferred
No
Name
KM1949
Role
alias
Source
TCMBank
Preferred
No
Name
KS-0000006N
Role
alias
Source
TCMBank
Preferred
No
Name
KSC377C2D
Role
alias
Source
TCMBank
Preferred
No
Name
Ketopropionaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
LS-139762
Role
alias
Source
TCMBank
Preferred
No
Name
LTBB001468
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-2718961814
Role
alias
Source
TCMBank
Preferred
No
Name
METHYL GLYOXAL
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYL GLYOXAL
Role
alias
Source
TCMBank
Preferred
No
Name
METHYL GLYOXAL
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYL GLYOXAL, 30% IN WATER
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00006960
Role
alias
Source
TCMBank
Preferred
No
Name
Methylglyoxal solution
Role
alias
Source
TCMBank
Preferred
No
Name
Methylglyoxal solution 40% in water
Role
alias
Source
TCMBank
Preferred
No
Name
Methylglyoxal solution, technical, ~40% in H2O
Role
alias
Source
TCMBank
Preferred
No
Name
Methylglyoxal solution, ~40% in H2O
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-769-006
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00356972-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 337790
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-133492
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-133493
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-79019
Role
alias
Source
TCMBank
Preferred
No
Name
NSC626580
Role
alias
Source
TCMBank
Preferred
No
Name
PVL
Role
alias
Source
TCMBank
Preferred
No
Name
Propanal, 2-oxo-
Role
alias
Source
TCMBank
Preferred
No
Name
Propanal, 2-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propanal, 2-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
Propanal, 2-oxo- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Propanedione
Role
alias
Source
TCMBank
Preferred
No
Name
Propanolone
Role
alias
Source
TCMBank
Preferred
No
Name
Propionaldehyde, 2-keto
Role
alias
Source
TCMBank
Preferred
No
Name
Propionaldehyde, 2-oxo-
Role
alias
Source
TCMBank
Preferred
No
Name
Pyroracemic aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Pyruvaldehyde (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Pyruvaldehyde polymer
Role
alias
Source
TCMBank
Preferred
No
Name
Pyruvaldehyde solution
Role
alias
Source
TCMBank
Preferred
No
Name
Pyruvaldehyde solution, 40 wt. % in H2O
Role
alias
Source
TCMBank
Preferred
No
Name
Pyruvic Aldehyde (40% solution)
Role
alias
Source
TCMBank
Preferred
No
Name
Pyruvic aldehyde solution, 35-45 wt. % in water 25g
Role
alias
Source
TCMBank
Preferred
No
Name
Pyruvoyl Group
Role
alias
Source
TCMBank
Preferred
No
Name
RP00358
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-025193
Role
alias
Source
TCMBank
Preferred
No
Name
SC-74380
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_303931
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-722KLD7415
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: VHV1
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1532681
Role
alias
Source
TCMBank
Preferred
No
Name
acetylformaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
acetylformaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
acetylformaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Ketopropionaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Ketopropionic aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
oxopropanal
Role
alias
Source
TCMBank
Preferred
No
Name
pyruvaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
pyruvaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
pyruvaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
pyruvic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
pyruvic aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
pyruvic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
生姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHENG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fresh Common Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2-Propanedione1-Ketopropionaldehyde129393-62-0194597AC-5BFC-42EA-B6C8-DA2E5FAA13AF2-Ketopropionaldehyde2-Oxopropanal2-oxo-Propionaldehyde2-oxopropanoyl4-01-00-03631 (Beilstein Handbook Reference)51252-84-7722KLD741578-98-8AB00820AC1L1A8HAC1Q1JBAAC1Q1JBBAIJULSRZWUXGPQ-UHFFFAOYSA-NAKOS000119318AN-23972ANW-37250AcetalformaldehydeAcetylformylBP-20618BRN 0906750C00546CAS-78-98-8CCRIS 1741CH3COCHOCHEBI:17158CHEMBL170721CTK2H7121D07QPXD0G4CIDB03587DSSTox_CID_1628DSSTox_GSID_21628DTXSID0021628EC 201-164-8EINECS 201-164-8Epitope ID:143620F0001-2060FEMA No. 2969FT-0646558GTPL6303Glyoxal, methylH451HSDB 7510I14-13930J-510228KB-60264KM1949KS-0000006NKSC377C2DKetopropionaldehydeLS-139762LTBB001468MCULE-2718961814METHYL GLYOXALMETHYL GLYOXAL, 30% IN WATERMFCD00006960Methylglyoxal solutionMethylglyoxal solution 40% in waterMethylglyoxal solution, technical, ~40% in H2OMethylglyoxal solution, ~40% in H2OMolPort-001-769-006NCGC00356972-01NSC 337790NSC-133492NSC-133493NSC-79019NSC626580PVLPropanal, 2-oxo-Propanal, 2-oxo- (9CI)PropanedionePropanolonePropionaldehyde, 2-ketoPropionaldehyde, 2-oxo-Pyroracemic aldehydePyruvaldehyde (8CI)Pyruvaldehyde polymerPyruvaldehyde solutionPyruvaldehyde solution, 40 wt. % in H2OPyruvic Aldehyde (40% solution)Pyruvic aldehyde solution, 35-45 wt. % in water 25gPyruvoyl GroupRP00358RTR-025193SC-74380Tox21_303931UNII-722KLD7415WLN: VHV1ZINC1532681acetylformaldehydealpha-Ketopropionaldehydealpha-Ketopropionic aldehydeoxopropanalpyruvaldehydepyruvic aldehyde生姜SHENG JIANGFresh Common Ginger
Cross References
Trusted external identifiers retained for this final record.
Hit
C0556
Herb
HBIN035246
Npass
NPC260711
Tcmid
14467
Sym Map
SMIT16634
Tcm Id
1497114972
Pub Chem
880
Tcmbank
TCMBANKIN019471TCMBANKIN056595
Etcm Ingredient
Methylglyoxal
Itcmdb Generated
ITX-INGREDIENT-AA8DB6A399CCITX-INGREDIENT-BF88ECE30054
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.32192
Jx
3.01506
Jy
3.26668
Bic
0.89824
Cic
0
Phi
1.423
Sic
0.99999
Log D
-0.307
Sc 0
5
Sc 1
4
Sc 2
4
Type
Other ingredients
Alog P
-0.307
Chi 0
4.28445
Chi 1
2.27005
Chi 2
1.80209
In Ch I
InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3
Mol Wt
72.063
Pmi X
6.68406
Energy
2.13
Sc 3 C
1
Sc 3 P
2
Smiles
CC(=O)C=O
Zagreb
16
Chi 3 C
0.40824
Chi 3 P
0.81649
Chi V 0
2.89384
Chi V 1
1.2285
Chi V 2
0.7285
Kappa 1
5
Kappa 2
2.25
Kappa 3
4
Mol Log P
-0.2257
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
17.064
Chi 3 Ch
0
Dipole X
-1.2225
Dipole Y
-2.04251
Dipole Z
-0.00092
Iac Mean
1.53049
In Ch Ikey
AIJULSRZWUXGPQ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
生姜
Admet Bbb
-0.796
Chi V 3 C
0.11785
Chi V 3 P
0.16596
Es Sum D O
18.599
Es Sum T N
0
E Adj Equ
16
E Adj Mag
24
Hba Count
2
Hbd Count
0
Iac Total
13.7744
Jurs Rasa
0.54041
Jurs Rncg
0.50262
Jurs Rncs
24.3422
Jurs Rpcg
0.50639
Jurs Rpcs
4.28075
Jurs Rpsa
0.45958
Jurs Sasa
204.693
Jurs Tasa
110.619
Jurs Tpsa
94.0743
Num Atoms
5
Num Bonds
4
Num Rings
0
Shadow Xy
22.8953
Shadow Xz
18.1011
Shadow Yz
12.9304
Shadow Nu
2.02123
Tcm Name2
SHENG JIANG
V Adj Equ
22.6095
V Adj Mag
24
Mol2 Path
/TCM_database/2003_3d_all/5689.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.38039
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
4.34
Kappa 2 Am
1.6394
Kappa 3 Am
3.34
Num Hdonors
0
Num Chains
2
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
0.277
Es Sum Dss C
-0.426
Es Sum S Ch3
1.215
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
16.5447
Jurs Dpsa 3
35.7946
Jurs Fnsa 1
0.45958
Jurs Fnsa 2
-0.26937
Jurs Fnsa 3
-0.13471
Jurs Fpsa 1
0.54041
Jurs Fpsa 2
0.20448
Jurs Fpsa 3
0.04016
Jurs Pnsa 1
94.0743
Jurs Pnsa 2
-55.1377
Jurs Pnsa 3
-27.5731
Jurs Ppsa 1
110.619
Jurs Ppsa 3
8.22152
Jurs Wnsa 1
19.2564
Jurs Wnsa 2
-11.2863
Jurs Wnsa 3
-5.64404
Jurs Wpsa 1
22.643
Jurs Wpsa 3
1.68289
Num Pi Bonds
0
Tcm Name En
Fresh Common Ginger
Admet Psa 2 D
34.601
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
0
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
2
Num H Donors
0
Admet Alog P98
-0.307
Admet Ext Ppb
-4.08469
Drug Likeness
0.317
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
1
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
4
Num Ring Bonds
0
Organic Count
5
Rad Of Gyration
1.44924
Shadow Xyfrac
0.63809
Shadow Xzfrac
0.7746
Shadow Yzfrac
0.72839
Strain Energy
2.2
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
72.0211
Molecular Sasa
221.528
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.8726
Shadow Ylength
5.22082
Shadow Zlength
3.4002
Admet Bbb Level
3
Isomeric Smiles
CC(=O)C=O
Molecular Savol
197.011
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.30328
Admet Solubility
0.104
Canonical Smiles
CC(=O)C=O
Herb Alias Names
pyruvaldehyde2-Oxopropanalpyruvic aldehyde78-98-8acetylformaldehydeAcetylformylPropanal, 2-oxo-2-KetopropionaldehydeMETHYL GLYOXAL
Minimized Energy
-0.07
Molecular Weight
72.020
Molecular Volume
56.25
Molecular Weight
72.06 g/mol
Num Macro Chains
0
Molecular Formula
C3H4O2
Molecular Formula
C3H4O2
Molecular Formula
C3H4O2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
5
Num Explicit Bonds
4
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
1
Molecular Polar Sasa
70.3297
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.237
Admet Ext Hepatotoxic
-3.94064
Admet Unknown Alog P98
0
Molecular Surface Area
90.16
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
34.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.317
Admet Ext Ppb Applicability#Md
7.3321
Fda Maximum Daily Dose (Fdamdd)
0.263
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.71085
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.378
Admet Ext Hepatotoxic Applicability#Md
5.66485
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.502762
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999999
Quantitative Estimate Of Drug Likeness（Qed）
0.317