Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2897
- Core Entity Id
- 6410
- Source Entity Count
- 1
- Preferred Name
- 2-tridecenal
- Name En
- Pubchem Id
- 5283363
- Smiles Canonical
- CCCCCCCCCCC=CC=O
- Molecular Formula
- C13H24O
- Molecular Weight
- 196.3340
- Inchikey
- VMUNAKQXJLHODT-VAWYXSNFSA-N
- Inchi
- InChI=1S/C13H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-13H,2-10H2,1H3/b12-11+
- Isomeric Smiles
- CCCCCCCCCC/C=C/C=O
- Cas Id
- 7774-82-5
- Ob Score
- 25.1600
- Mol Logp
- 4.2723
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Tridecenal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-TRIDECENAL
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-TRIDECENAL
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Tridecenal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-tridecenal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-tridecenal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2E)-2-Tridecenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-2-Tridecenal
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Tridec-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Tridec-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
(e)-2-tridecenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(e)-2-tridecenal
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Tridecenal, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Tridecenal, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7069-41-2
Role
alias
Source
HERB_v2
Preferred
No
Name
7069-41-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
7774-82-5
Role
alias
Source
HERB_v2
Preferred
No
Name
7774-82-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 3082
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3082
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-2-Tridecenal
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-Tridecenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-2-tridecen-1-al
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-tridecen-1-al
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E)-2-Tridecenal(E)-Tridec-2-enal(e)-2-tridecenal2-Tridecenal, (E)-7069-41-27774-82-5FEMA No. 3082trans-2-Tridecenaltrans-2-tridecen-1-al
Cross References
Trusted external identifiers retained for this final record.
Cas
7774-82-5
Herb
HBIN005547HBIN006840
Npass
NPC298710
Tcmid
36860
Tcmsp
MOL003623
Sym Map
SMIT05665
Pub Chem
5283363
Tcmbank
TCMBANKIN061001
Etcm Ingredient
2-TRIDECENAL
Itcmdb Generated
ITX-INGREDIENT-2A7F3571DA67
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-13H,2-10H2,1H3/b12-11+
Mol Wt
196.334
Cas Id
7774-82-5
Smiles
CCCCCCCCCCC=CC=O
Mol Log P
4.272300000000004
Version
v1,v2
In Ch Ikey
VMUNAKQXJLHODT-VAWYXSNFSA-N
Ob Score
25.15996325.1599631125.16
Suppress
0
Num Hdonors
0
Drug Likeness
0.29
Num Hacceptors
1
Isomeric Smiles
CCCCCCCCCC/C=C/C=O
Molecule Weight
196.37
Canonical Smiles
CCCCCCCCCCC=CC=O
Herb Alias Names
trans-2-tridecen-1-al(E)-Tridec-2-enal7774-82-5trans-2-Tridecenal(2E)-2-Tridecenal7069-41-2(e)-2-tridecenalFEMA No. 30822-Tridecenal, (E)-
Molecular Weight
196.180
Molecular Weight
196.33 g/mol
Molecular Formula
C13H24O
Molecular Formula
C13H24O
Molecular Formula
C13H24O
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.599
Quantitative Estimate Of Drug Likeness（Qed）
0.290