Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21052
- Core Entity Id
- 26584
- Source Entity Count
- 1
- Preferred Name
- Hbs
- Name En
- Pubchem Id
- 179
- Smiles Canonical
- Br
- Molecular Formula
- BrH
- Molecular Weight
- 80.9120
- Inchikey
- CPELXLSAUQHCOX-UHFFFAOYSA-N
- Inchi
- InChI=1S/BrH/h1H
- Isomeric Smiles
- Br
- Cas Id
- 513-86-0
- Ob Score
- 40.7756
- Mol Logp
- -0.0438
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4000
- Polar Surface Area
- 37.2900
- Molecular Volume
- 80.6000
- Alogp
- -0.2920
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acetoin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hbr
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hbs
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Hydroxy-2-butanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-hydroxy-2-butanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-hydroxy-2-butanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acetoin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Acetyl methyl carbinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acetyl methyl carbinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
HBR
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hbr
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hbr
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hbr
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hbs
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hbs
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hbs
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
acetoin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
醋
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Vinegar CU Vinegar;CU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Vinegar
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-acetoin
Role
alias
Source
SymMap_v2
Preferred
No
Name
(+)-acetoin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-acetoin
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-3-hydroxybutan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3S)-3-hydroxy-2-butanone
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3S)-3-hydroxy-2-butanone
Role
alias
Source
TCMBank
Preferred
No
Name
(3S)-3-hydroxybutan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3S)-3-hydroxybutan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S)-3-hydroxybutan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S)-3-hydroxybutan-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3S)-3-oxidanylbutan-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3S)-3-oxidanylbutan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-Acetoin
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-2-Acetoin
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-Acetoin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-Acetoin
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-Acetoin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Acetoin
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-Acetoin
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-Acetoin
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-acetylmethylcarbinol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-acetylmethylcarbinol
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-acetylmethylcarbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-acetylmethylcarbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
10035-10-6
Role
alias
Source
HERB_v2
Preferred
No
Name
10035-10-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
1p28
Role
alias
Source
TCMBank
Preferred
No
Name
1p28
Role
alias
Source
SymMap_v2
Preferred
No
Name
2,3-Butanolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Butanolone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-BUTANONE,3-HYDROXY (DL) MFC4 H8 O2
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butanone, 3-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butanone, 3-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butanone, 3-hydroxy-, (3S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butanone, 3-hydroxy-, (3S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butanone, 3-hydroxy-, (3S)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butanone, 3-hydroxy-, (3S)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Hydroxy-3-butanone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-3-butanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxybutan-2-One
Role
alias
Source
TCMBank
Preferred
No
Name
3-hydroxy-2-butanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hydroxy-2-butanone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxy-2-butanone
Role
alias
Source
TCMBank
Preferred
No
Name
3-hydroxybutan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxybutan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
513-86-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
513-86-0
Role
alias
Source
HERB_v2
Preferred
No
Name
78183-56-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
78183-56-9
Role
alias
Source
TCMBank
Preferred
No
Name
78183-56-9
Role
alias
Source
HERB_v2
Preferred
No
Name
78183-56-9
Role
alias
Source
SymMap_v2
Preferred
No
Name
A828564
Role
alias
Source
TCMBank
Preferred
No
Name
A828564
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L9L7E
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9L7E
Role
alias
Source
SymMap_v2
Preferred
No
Name
AJ-24161
Role
alias
Source
SymMap_v2
Preferred
No
Name
AJ-24161
Role
alias
Source
TCMBank
Preferred
No
Name
Acetyl methyl carbinol
Role
alias
Source
TCMBank
Preferred
No
Name
Acetyl methyl carbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Acide bromhydrique
Role
alias
Source
HERB_v2
Preferred
No
Name
Acide bromhydrique
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acido bromidrico
Role
alias
Source
HERB_v2
Preferred
No
Name
Acido bromidrico
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bromowodor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bromowodor
Role
alias
Source
HERB_v2
Preferred
No
Name
Bromwasserstoff
Role
alias
Source
HERB_v2
Preferred
No
Name
Bromwasserstoff
Role
alias
Source
itcmdb_public
Preferred
No
Name
Broomwaterstof
Role
alias
Source
itcmdb_public
Preferred
No
Name
Broomwaterstof
Role
alias
Source
HERB_v2
Preferred
No
Name
C00810
Role
alias
Source
TCMBank
Preferred
No
Name
C01769
Role
alias
Source
TCMBank
Preferred
No
Name
C01769
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:15686
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15687
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:15687
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:15687
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:15687
Role
alias
Source
TCMBank
Preferred
No
Name
CTK2G5620
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK2G5620
Role
alias
Source
TCMBank
Preferred
No
Name
DB02788
Role
alias
Source
SymMap_v2
Preferred
No
Name
DB02788
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethylketol
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethylketol
Role
alias
Source
itcmdb_public
Preferred
No
Name
HBS
Role
alias
Source
SymMap_v2
Preferred
No
Name
HBS
Role
alias
Source
TCMBank
Preferred
No
Name
HYDROBROMIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
HYDROBROMIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydrogen bromide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydrogen bromide
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
L-(+)-acetoin
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-(+)-acetoin
Role
alias
Source
HERB_v2
Preferred
No
Name
L-(+)-acetoin
Role
alias
Source
TCMBank
Preferred
No
Name
L-(+)-acetoin
Role
alias
Source
itcmdb_public
Preferred
No
Name
R,3-HYDROXYBUTAN-2-ONE
Role
alias
Source
SymMap_v2
Preferred
No
Name
R,3-HYDROXYBUTAN-2-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
S,3-HYDROXYBUTAN-2-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
S,3-HYDROXYBUTAN-2-ONE
Role
alias
Source
SymMap_v2
Preferred
No
Name
S,3-HYDROXYBUTAN-2-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
S,3-HYDROXYBUTAN-2-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-BG4D34CO2H component ROWKJAVDOGWPAT-VKHMYHEASA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-BG4D34CO2H component ROWKJAVDOGWPAT-VKHMYHEASA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00895240
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC895238
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC895238
Role
alias
Source
TCMBank
Preferred
No
Name
acetoin
Role
alias
Source
HERB_v2
Preferred
No
Name
acetylmethylcarbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
bromane
Role
alias
Source
HERB_v2
Preferred
No
Name
bromane
Role
alias
Source
itcmdb_public
Preferred
No
Name
hydrobromide
Role
alias
Source
HERB_v2
Preferred
No
Name
hydrobromide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AcetoinHbr3-Hydroxy-2-butanoneAcetyl methyl carbinol醋Vinegar CU Vinegar;CUVinegar(+)-acetoin(3R)-3-hydroxybutan-2-one(3S)-3-hydroxy-2-butanone(3S)-3-hydroxybutan-2-one(3S)-3-oxidanylbutan-2-one(S)-2-Acetoin(S)-Acetoin(S)-acetylmethylcarbinol10035-10-61p282,3-Butanolone2-BUTANONE,3-HYDROXY (DL) MFC4 H8 O22-Butanone, 3-hydroxy-2-Butanone, 3-hydroxy-, (3S)-2-Hydroxy-3-butanone3-Hydroxybutan-2-One513-86-078183-56-9A828564AC1L9L7EAJ-24161Acide bromhydriqueAcido bromidricoBromowodorBromwasserstoffBroomwaterstofC00810C01769CHEBI:15686CHEBI:15687CTK2G5620DB02788DimethylketolHYDROBROMIC ACIDHydrogen bromideInChI=1/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2HL-(+)-acetoinR,3-HYDROXYBUTAN-2-ONES,3-HYDROXYBUTAN-2-ONEUNII-BG4D34CO2H component ROWKJAVDOGWPAT-VKHMYHEASA-NZINC00895240ZINC895238acetylmethylcarbinolbromanehydrobromide
Cross References
Trusted external identifiers retained for this final record.
Cas
513-86-0
Herb
HBIN008637HBIN008702HBIN014418HBIN014482HBIN028830HBIN028831
Npass
NPC187609NPC270334
Tcmid
11123333327913283136811
Tcmsp
MOL009816MOL011564
Sym Map
SMIT01247SMIT10899SMIT12444
Tcm Id
15074150757231
Pub Chem
179260447765
Tcmbank
TCMBANKIN007268TCMBANKIN051120TCMBANKIN059062
Etcm Ingredient
3-Hydroxy-2-butanone
Itcmdb Generated
ITX-INGREDIENT-4DDC2AE55F3CITX-INGREDIENT-839E4A898E97
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.25162
Jx
3.1016
Jy
3.30845
Bic
0.87104
Cic
0.33333
Phi
1.80606
Sic
0.87104
Log D
-0.292
Sc 0
6
Sc 1
5
Sc 2
6
Type
Other ingredients
Alog P
-0.292
Chi 0
5.1547
Chi 1
2.64273
Chi 2
2.48803
In Ch I
InChI=1S/BrH/h1HInChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1
Mol Wt
80.9119999999999988.106
Pmi X
16.1177
Energy
2.93
Sc 3 C
2
Sc 3 P
4
Smiles
BrCC(C(=O)C)OO([H])[C@]([H])(C([H])([H])[H])C(=O)C([H])([H])[H]
Zagreb
22
Chi 3 C
0.66666
Chi 3 P
1.33333
Chi V 0
3.93281
Chi V 1
1.82834
Chi V 2
1.28662
Kappa 1
6
Kappa 2
2.22222
Kappa 3
3
Mol Log P
-0.043800000000000010.5779000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
22.39
Chi 3 Ch
0
Dipole X
0.31301
Dipole Y
-0.62823
Dipole Z
-0.39113
Iac Mean
1.37878
In Ch Ikey
CPELXLSAUQHCOX-UHFFFAOYSA-NROWKJAVDOGWPAT-UHFFFAOYSA-NROWKJAVDOGWPAT-VKHMYHEASA-N
Is Chiral
0
Ob Score
40.77556640.7755661840.77640.8366398540.837
Suppress
0
Tcm Name
醋
Admet Bbb
-0.847
Chi V 3 C
0.24695
Chi V 3 P
0.58833
Es Sum D O
9.893
Es Sum T N
0
E Adj Equ
24.9711
E Adj Mag
43.0196
Hba Count
1
Hbd Count
1
Iac Total
19.303
Jurs Rasa
0.62167
Jurs Rncg
0.53753
Jurs Rncs
23.3833
Jurs Rpcg
0.59059
Jurs Rpcs
3.85136
Jurs Rpsa
0.37832
Jurs Sasa
228.833
Jurs Tasa
142.259
Jurs Tpsa
86.5741
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
27.2724
Shadow Xz
19.0677
Shadow Yz
16.5224
Shadow Nu
1.58522
Tcm Name2
Vinegar CU Vinegar;CU
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/2003_3d_all/48.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.8035
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
8.28
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.63
Kappa 2 Am
1.92476
Kappa 3 Am
2.63
Num Hdonors
01
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
1
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
-0.186
Es Sum S Ch3
2.798
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-184.875
Jurs Dpsa 3
34.3503
Jurs Fnsa 1
0.90395
Jurs Fnsa 2
-0.6485
Jurs Fnsa 3
-0.13826
Jurs Fpsa 1
0.09604
Jurs Fpsa 2
0.0256
Jurs Fpsa 3
0.01185
Jurs Pnsa 1
206.854
Jurs Pnsa 2
-148.396
Jurs Pnsa 3
-31.6368
Jurs Ppsa 1
21.9789
Jurs Ppsa 3
2.71348
Jurs Wnsa 1
47.3351
Jurs Wnsa 2
-33.958
Jurs Wnsa 3
-7.23955
Jurs Wpsa 1
5.02949
Jurs Wpsa 3
0.62093
Num Pi Bonds
0
Tcm Name En
Vinegar
Admet Psa 2 D
38.116
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
1
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
-0.788
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
-0.292
Admet Ext Ppb
-3.9495
Drug Likeness
0.40.488
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
1
Es Count S Ch3
2
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
02
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
0
Organic Count
6
Rad Of Gyration
1.44537
Shadow Xyfrac
0.71298
Shadow Xzfrac
0.68907
Shadow Yzfrac
0.68472
Strain Energy
1.72
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
88.0524
Molecular Sasa
243.405
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.6231
Shadow Ylength
5.77542
Shadow Zlength
4.17801
Admet Bbb Level
3
Isomeric Smiles
BrCC(C(=O)C)OC[C@@H](C(=O)C)O
Molecular Savol
211.826
Molecule Weight
88.105288.12
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.44202
Admet Solubility
0.488
Canonical Smiles
BrCC(C(=O)C)O
Herb Alias Names
acetoin513-86-03-hydroxybutan-2-oneAcetyl methyl carbinolacetylmethylcarbinolDimethylketol2-Butanone, 3-hydroxy-2,3-Butanolone2-Hydroxy-3-butanone
Minimized Energy
1.21
Molecular Weight
88.050
Molecular Volume
80.6
Molecular Weight
88.105188.1188.11 g/mol
Molecule Formula
C4H8O2
Num Macro Chains
0
Molecular Formula
C4H8O2
Molecular Formula
C4H8O2
Molecular Formula
BrHC4H8O2
Num Rotatable Bonds
01
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
5
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
1
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.281
Admet Ext Hepatotoxic
-4.0026
Admet Unknown Alog P98
0
Molecular Surface Area
114.44
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.324
Admet Ext Ppb Applicability#Md
10.5887
Fda Maximum Daily Dose (Fdamdd)
0.032
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.25994
Admet Ext Ppb Applicability#Mdpvalue
0.695199
Molecular Fractional Polar Surface Area
0.325
Admet Ext Hepatotoxic Applicability#Md
8.21471
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.300116
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.820395
Quantitative Estimate Of Drug Likeness（Qed）
0.488