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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35798
- Core Entity Id
- 42978
- Source Entity Count
- 1
- Preferred Name
- Trimethylamine oxide
- Name En
- Pubchem Id
- 1145
- Smiles Canonical
- C[N+](C)(C)O
- Molecular Formula
- C3H9NO
- Molecular Weight
- 75.1110
- Inchikey
- UYPYRKYUKCHHIB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3
- Isomeric Smiles
- C[N+](C)(C)[O-]
- Cas Id
- Ob Score
- Mol Logp
- 0.1904
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.2980
- Polar Surface Area
- 17.0700
- Molecular Volume
- 75.4500
- Alogp
- -0.4880
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trimethylamine Oxide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trimethylamine oxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trimethylamine oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trimethylamine oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
trimethylamine oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1184-78-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
1184-78-7
Role
alias
Source
HERB_v2
Preferred
No
Name
FT-0745460
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroxytrimethylaminium
Role
alias
Source
TCMBank
Preferred
No
Name
Methanamine, N,N-dimethyl-, N-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methanamine, N,N-dimethyl-, N-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
N,N-dimethylmethanamine oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N,N-dimethylmethanamine oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
TMANO
Role
alias
Source
itcmdb_public
Preferred
No
Name
TMANO
Role
alias
Source
HERB_v2
Preferred
No
Name
TMAO
Role
alias
Source
itcmdb_public
Preferred
No
Name
TMAO
Role
alias
Source
HERB_v2
Preferred
No
Name
TRIMETHYLAMINE N-OXIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
Trimethylamine N-oxide, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
Trimethyloxamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Trimethyloxamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Triox
Role
alias
Source
itcmdb_public
Preferred
No
Name
Triox
Role
alias
Source
HERB_v2
Preferred
No
Name
trimethylamine-N-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
海虾
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI XIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Prawn
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1184-78-7FT-0745460HydroxytrimethylaminiumMethanamine, N,N-dimethyl-, N-oxideN,N-dimethylmethanamine oxideTMANOTMAOTRIMETHYLAMINE N-OXIDETrimethylamine N-oxide, 98%TrimethyloxamineTrioxtrimethylamine-N-oxide海虾HAI XIAPrawn
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047125
Npass
NPC274862
Tcmid
21924
Sym Map
SMIT18038
Pub Chem
114513148255
Tcmbank
TCMBANKIN002243TCMBANKIN057477
Etcm Ingredient
Trimethylamine oxide
Itcmdb Generated
ITX-INGREDIENT-36A27DB8C706ITX-INGREDIENT-05F217C9C7A1
Attributes
Merged source attributes and domain-specific metadata.
Ic
0.72192
Jx
2.73537
Jy
3.11256
Bic
0.36096
Cic
1.6
Phi
0.93843
Sic
0.31091
Log D
-0.488
Sc 0
5
Sc 1
4
Sc 2
6
Type
Other ingredients
Alog P
-0.488
Chi 0
4.5
Chi 1
2
Chi 2
3
In Ch I
InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3
Mol Wt
75.11099999999999
Pmi X
12.0241
Energy
2.18
Sc 3 C
4
Sc 3 P
0
Smiles
C[N+](C)(C)O
Zagreb
20
Chi 3 C
2
Chi 3 P
0
Chi V 0
3.85546
Chi V 1
1.52421
Chi V 2
1.88936
Kappa 1
5
Kappa 2
1
Kappa 3
0
Mol Log P
0.1903999999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
17.09
Chi 3 Ch
0
Dipole X
2.85698
Dipole Y
-2.29215
Dipole Z
3.55049
Iac Mean
1.42991
In Ch Ikey
UYPYRKYUKCHHIB-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
海虾
Chi V 3 C
0.99493
Chi V 3 P
0
Es Sum D O
10.041
Es Sum T N
0
E Adj Equ
12.9804
E Adj Mag
43.0196
Hba Count
0
Hbd Count
0
Iac Total
20.0188
Jurs Rasa
0.79556
Jurs Rncg
1
Jurs Rncs
43.0727
Jurs Rpcg
0.6381
Jurs Rpcs
0
Jurs Rpsa
0.20443
Jurs Sasa
210.692
Jurs Tasa
167.619
Jurs Tpsa
43.0727
Num Atoms
5
Num Bonds
4
Num Rings
0
Shadow Xy
19.5551
Shadow Xz
20.6282
Shadow Yz
19.2998
Shadow Nu
1.07407
Tcm Name2
HAI XIA
V Adj Equ
22.6095
V Adj Mag
24
Mol2 Path
/TCM_database/2003_3d_all/8604.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.1012
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
4.92
Kappa 2 Am
0.95369
Kappa 3 Am
0
Num Hdonors
0
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
Es Sum S Ch3
4.708
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
124.546
Jurs Dpsa 3
58.0053
Jurs Fnsa 1
0.20443
Jurs Fnsa 2
-0.22721
Jurs Fnsa 3
-0.22721
Jurs Fpsa 1
0.79556
Jurs Fpsa 2
0.39876
Jurs Fpsa 3
0.0481
Jurs Pnsa 1
43.0727
Jurs Pnsa 2
-47.8704
Jurs Pnsa 3
-47.8704
Jurs Ppsa 1
167.619
Jurs Ppsa 3
10.135
Jurs Wnsa 1
9.07508
Jurs Wnsa 2
-10.0859
Jurs Wnsa 3
-10.0859
Jurs Wpsa 1
35.316
Jurs Wpsa 3
2.13535
Num Pi Bonds
0
Tcm Name En
Prawn
Admet Psa 2 D
17.3
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
-1.932
Admet Ext Ppb
-7.22282
Drug Likeness
0.298
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
0
Es Count S Ch3
3
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
1
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
0
Organic Count
5
Rad Of Gyration
1.05419
Shadow Xyfrac
0.6424
Shadow Xzfrac
0.65024
Shadow Yzfrac
0.65343
Strain Energy
2.18
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
1
Molecular Mass
75.0684
Molecular Sasa
225.711
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
5.718
Shadow Ylength
5.32364
Shadow Zlength
5.54802
Admet Bbb Level
4
Isomeric Smiles
C[N+](C)(C)[O-]
Molecular Savol
195.229
Num Atom Classes
3
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.5714
Admet Solubility
1.336
Canonical Smiles
C[N+](C)(C)[O-]
Herb Alias Names
TRIMETHYLAMINE N-OXIDE1184-78-7N,N-dimethylmethanamine oxideTrioxTMAOTrimethyloxamineMethanamine, N,N-dimethyl-, N-oxidetrimethylamine-N-oxideTMANO
Minimized Energy
0
Molecular Weight
75.070
Molecular Volume
75.45
Molecular Weight
76.12 g/mol
Num Macro Chains
0
Molecular Formula
C3H9NO
Molecular Formula
C3H10NO+
Molecular Formula
C3H9NO
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
5
Num Explicit Bonds
4
Num Negative Atoms
1
Num Positive Atoms
1
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
0
Molecular Polar Sasa
32.8373
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.613
Admet Ext Hepatotoxic
-2.26321
Admet Unknown Alog P98
0
Molecular Surface Area
119.78
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.145
Admet Ext Ppb Applicability#Md
7.1978
Fda Maximum Daily Dose (Fdamdd)
0.076
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.4691
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.142
Admet Ext Hepatotoxic Applicability#Md
5.49672
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.056345
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.298