Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2683
- Core Entity Id
- 6171
- Source Entity Count
- 1
- Preferred Name
- (2s)-2-ammonio-6-ureidohexanoate
- Name En
- Pubchem Id
- 6991977
- Smiles Canonical
- C(CCNC(=O)N)CC(C(=O)[O-])[NH3+]
- Molecular Formula
- C7H15N3O3
- Molecular Weight
- 189.2150
- Inchikey
- XIGSAGMEBXLVJJ-YFKPBYRVSA-N
- Inchi
- InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
- Isomeric Smiles
- C(CCNC(=O)N)C[C@@H](C(=O)[O-])[NH3+]
- Cas Id
- 1190-49-4
- Ob Score
- 40.0359
- Mol Logp
- -2.8146
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-2-Ammonio-6-Ureidohexanoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S)-2-Ammonio-6-Ureidohexanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S)-2-ammonio-6-ureidohexanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-ammonio-6-ureidohexanoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s)-2-ammonio-6-ureidohexanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s)-2-ammonio-6-ureidohexanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2S)-2-ammonio-6-ureido-hexanoate
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-azaniumyl-6-(carbamoylamino)hexanoate
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-azaniumyl-6-(carbamoylamino)hexanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-azaniumyl-6-(carbamoylamino)hexanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-azaniumyl-6-ureido-hexanoate
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-6-(aminocarbonylamino)-2-azaniumyl-hexanoate
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:58148
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:58148
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-homocitrulline zwitterion
Role
alias
Source
HERB_v2
Preferred
No
Name
L-homocitrulline zwitterion
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC01529431
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-2-ammonio-6-ureido-hexanoate(2S)-2-azaniumyl-6-(carbamoylamino)hexanoate(2S)-2-azaniumyl-6-ureido-hexanoate(2S)-6-(aminocarbonylamino)-2-azaniumyl-hexanoateCHEBI:58148L-homocitrulline zwitterionZINC01529431
Cross References
Trusted external identifiers retained for this final record.
Cas
1190-49-4
Herb
HBIN006590
Npass
NPC53738
Tcmsp
MOL009052
Sym Map
SMIT10238
Pub Chem
6991977
Tcmbank
TCMBANKIN022736
Etcm Ingredient
(2S)-2-ammonio-6-ureidohexanoate
Itcmdb Generated
ITX-INGREDIENT-D2A18EC45FB0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
Mol Wt
189.215
Cas Id
1190-49-4
Smiles
C(CCNC(=O)N)CC(C(=O)[O-])[NH3+]
Mol Log P
-2.814599999999999
Version
v1,v2
In Ch Ikey
XIGSAGMEBXLVJJ-YFKPBYRVSA-N
Ob Score
40.03593740.0359372640.036
Suppress
0
Num Hdonors
3
Drug Likeness
0.39
Num Hacceptors
3
Isomeric Smiles
C(CCNC(=O)N)C[C@@H](C(=O)[O-])[NH3+]
Molecule Weight
189.25
Canonical Smiles
C(CCNC(=O)N)CC(C(=O)[O-])[NH3+]
Herb Alias Names
(2S)-2-azaniumyl-6-(carbamoylamino)hexanoateL-homocitrulline zwitterionCHEBI:58148
Molecular Weight
189.110
Molecular Weight
189.21
Molecular Formula
C7H15N3O3
Molecular Formula
C7H15N3O3
Molecular Formula
C7H15N3O3
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.011
Quantitative Estimate Of Drug Likeness（Qed）
0.410