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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4685
- Core Entity Id
- 8398
- Source Entity Count
- 1
- Preferred Name
- 3-methylamin o-l-alanine
- Name En
- Pubchem Id
- 105089
- Smiles Canonical
- CNCC(C(=O)O)N
- Molecular Formula
- C4H10N2O2
- Molecular Weight
- 118.1360
- Inchikey
- UJVHVMNGOZXSOZ-VKHMYHEASA-N
- Inchi
- InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1
- Isomeric Smiles
- CNC[C@@H](C(=O)O)N
- Cas Id
- Ob Score
- Mol Logp
- -1.3823
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4270
- Polar Surface Area
- 75.3400
- Molecular Volume
- 98.7800
- Alogp
- -4.1330
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-methylamin o-l-alanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-methylamin o-l-alanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methylamin o-l-alanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-amino-3-(methylamino)propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-amino-3-(methylamino)propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-AMINO-3-(METHYLAMINO)PROPANOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-AMINO-3-(METHYLAMINO)PROPANOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
15920-93-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
15920-93-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(Methylamino)-L-alanine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(Methylamino)-L-alanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(N-METHYLAMINO)-L-ALANINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(N-METHYLAMINO)-L-ALANINE
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methylamino-l-alanine
Role
alias
Source
TCMBank
Preferred
No
Name
BMAA
Role
alias
Source
itcmdb_public
Preferred
No
Name
BMAA
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Alanine, 3-(methylamino)-
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Alanine, 3-(methylamino)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Bmaa
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Bmaa
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-alpha-Amino-beta-(methylamino)propionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
L-alpha-Amino-beta-(methylamino)propionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-N-Methylamino-L-alanine
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-N-Methylamino-L-alanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
圆叶苏铁;拳叶苏铁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QUAN YE SU TIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Crozier Cycas
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-2-amino-3-(methylamino)propanoic acid(S)-2-AMINO-3-(METHYLAMINO)PROPANOIC ACID15920-93-13-(Methylamino)-L-alanine3-(N-METHYLAMINO)-L-ALANINE3-methylamino-l-alanineBMAAL-Alanine, 3-(methylamino)-L-BmaaL-alpha-Amino-beta-(methylamino)propionic acidbeta-N-Methylamino-L-alanine圆叶苏铁;拳叶苏铁QUAN YE SU TIECrozier Cycas
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008905
Tcmid
1412725525
Pub Chem
105089
Tcmbank
TCMBANKIN008464TCMBANKIN051390
Itcmdb Generated
ITX-INGREDIENT-6D8B26258E9F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3
Jx
3.12162
Jy
3.37883
Bic
1
Cic
0
Phi
3.34033
Sic
1
Log D
-4.183
Sc 0
8
Sc 1
7
Sc 2
8
Alog P
-4.133
Chi 0
6.56891
Chi 1
3.68073
Chi 2
3.00997
In Ch I
InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1
Mol Wt
118.136
Pmi X
16.0726
Energy
3.61
Sc 3 C
2
Sc 3 P
7
Smiles
CNCC(C(=O)O)N
Zagreb
30
Chi 3 C
0.56903
Chi 3 P
1.88208
Chi V 0
4.71726
Chi V 1
2.31154
Chi V 2
1.5024
Kappa 1
8
Kappa 2
3.9375
Kappa 3
3.67346
Mol Log P
-1.382299999999999
Sc 3 Ch
0
Alog P Mr
23.052
Chi 3 Ch
0
Dipole X
1.60662
Dipole Y
-1.15016
Dipole Z
0.69001
Iac Mean
1.65774
In Ch Ikey
UJVHVMNGOZXSOZ-VKHMYHEASA-N
Is Chiral
0
Tcm Name
圆叶苏铁;拳叶苏铁
Chi V 3 C
0.17055
Chi V 3 P
0.74123
Es Sum D O
9.924
Es Sum T N
0
E Adj Equ
44.6558
E Adj Mag
64
Hba Count
1
Hbd Count
2
Iac Total
29.8394
Jurs Rasa
0.38943
Jurs Rncg
0.26486
Jurs Rncs
13.0543
Jurs Rpcg
0.69124
Jurs Rpcs
5.34251
Jurs Rpsa
0.61056
Jurs Sasa
268.544
Jurs Tasa
104.581
Jurs Tpsa
163.963
Num Atoms
8
Num Bonds
7
Num Rings
0
Shadow Xy
35.1058
Shadow Xz
26.9551
Shadow Yz
17.3014
Shadow Nu
2.35743
Tcm Name2
QUAN YE SU TIE
V Adj Equ
48.5042
V Adj Mag
53.303
Mol2 Path
/TCM_database/2003_3d_all/5485.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.09289
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
8.148
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.55
Kappa 2 Am
3.53943
Kappa 3 Am
3.26674
Num Hdonors
3
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
-0.973
Es Sum S Ch3
1.655
Es Sum S Nh2
5.064
Es Sum S Nh3
0
Es Sum Ss Nh
2.642
Es Sum Sss N
0
Jurs Dpsa 1
-186.425
Jurs Dpsa 3
53.1181
Jurs Fnsa 1
0.8471
Jurs Fnsa 2
-1.05696
Jurs Fnsa 3
-0.18324
Jurs Fpsa 1
0.15289
Jurs Fpsa 2
0.06116
Jurs Fpsa 3
0.01456
Jurs Pnsa 1
227.485
Jurs Pnsa 2
-283.84
Jurs Pnsa 3
-49.2066
Jurs Ppsa 1
41.0594
Jurs Ppsa 3
3.91147
Jurs Wnsa 1
61.0897
Jurs Wnsa 2
-76.2235
Jurs Wnsa 3
-13.2142
Jurs Wpsa 1
11.0263
Jurs Wpsa 3
1.0504
Num Pi Bonds
0
Tcm Name En
Crozier Cycas
Admet Psa 2 D
77.466
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
0.314
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.778
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
3
Admet Alog P98
-1.428
Admet Ext Ppb
-8.15644
Drug Likeness
0.427
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
1
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
0
Organic Count
8
Rad Of Gyration
2.27694
Shadow Xyfrac
0.59308
Shadow Xzfrac
0.72765
Shadow Yzfrac
0.68906
Strain Energy
2.59
Es Count Ss Ch2
1
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
118.074
Molecular Sasa
285.634
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.34494
Shadow Ylength
6.3341
Shadow Zlength
3.96402
Admet Bbb Level
4
Isomeric Smiles
CNC[C@@H](C(=O)O)N
Molecular Savol
247.53
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.63016
Admet Solubility
0.988
Canonical Smiles
CNCC(C(=O)O)N
Herb Alias Names
15920-93-1(S)-2-AMINO-3-(METHYLAMINO)PROPANOIC ACIDBMAAbeta-N-Methylamino-L-alanineL-Bmaa3-(Methylamino)-L-alanineL-Alanine, 3-(methylamino)-3-(N-METHYLAMINO)-L-ALANINE(2S)-2-amino-3-(methylamino)propanoic acidL-alpha-Amino-beta-(methylamino)propionic acid
Minimized Energy
1.02
Molecular Volume
98.78
Molecular Weight
118.13 g/mol
Num Macro Chains
0
Molecular Formula
C4H10N2O2
Molecular Formula
C4H10N2O2
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
146.611
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.144
Admet Ext Hepatotoxic
-7.36053
Admet Unknown Alog P98
0
Molecular Surface Area
144.26
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
75.34
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.513
Admet Ext Ppb Applicability#Md
12.1877
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.1161
Admet Ext Ppb Applicability#Mdpvalue
0.061035
Molecular Fractional Polar Surface Area
0.522
Admet Ext Hepatotoxic Applicability#Md
6.05264
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999975