Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 2Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21457
- Core Entity Id
- 27036
- Source Entity Count
- 1
- Preferred Name
- Hexenal
- Name En
- Pubchem Id
- 10460
- Smiles Canonical
- CCCC=CC=O
- Molecular Formula
- C6H10O
- Molecular Weight
- 98.1450
- Inchikey
- MBDOYVRWFFCFHM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3
- Isomeric Smiles
- CCCC=CC=O
- Cas Id
- 73543-95-0
- Ob Score
- 46.0108
- Mol Logp
- 1.5416
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hexenal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hexenal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hexenal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1335-39-3
Role
alias
Source
HERB_v2
Preferred
No
Name
1335-39-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hexen-1-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hexen-1-al
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hexenaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hexenaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3-propyl-acrolein
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-propyl-acrolein
Role
alias
Source
HERB_v2
Preferred
No
Name
Hex-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hex-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha.beta-Hexylenaldehyd
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha.beta-Hexylenaldehyd
Role
alias
Source
itcmdb_public
Preferred
No
Name
hexen-2-al
Role
alias
Source
HERB_v2
Preferred
No
Name
hexen-2-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
hexen-2-en-1-al
Role
alias
Source
HERB_v2
Preferred
No
Name
hexen-2-en-1-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-C3H7CH=CHCHO
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-C3H7CH=CHCHO
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1335-39-32-Hexen-1-al2-hexenaldehyde3-propyl-acroleinHex-2-enalalpha.beta-Hexylenaldehydhexen-2-alhexen-2-en-1-aln-C3H7CH=CHCHO
Cross References
Trusted external identifiers retained for this final record.
Cas
73543-95-0
Herb
HBIN029338
Npass
NPC75204
Tcmid
29023331893733537528379699518
Tcmsp
MOL002675
Sym Map
SMIT04873SMIT15753
Tcm Id
30448636
Pub Chem
10460
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3
Mol Wt
98.14499999999998
Cas Id
73543-95-0
Mol Log P
1.5416
Version
v1,v2
In Ch Ikey
MBDOYVRWFFCFHM-UHFFFAOYSA-N
Ob Score
46.0108228346.011
Suppress
0
Num Hdonors
0
Drug Likeness
0.386
Num Hacceptors
1
Isomeric Smiles
CCCC=CC=O
Molecule Weight
98.16
Canonical Smiles
CCCC=CC=O
Herb Alias Names
Hex-2-enal2-Hexen-1-al1335-39-32-hexenaldehyde3-propyl-acroleinhexen-2-alhexen-2-en-1-alalpha.beta-Hexylenaldehydn-C3H7CH=CHCHO
Molecular Formula
C6H10O
Num Rotatable Bonds
3