Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4429
- Core Entity Id
- 8111
- Source Entity Count
- 1
- Preferred Name
- 3-hexenal
- Name En
- Pubchem Id
- 643139
- Smiles Canonical
- CCC=CCC=O
- Molecular Formula
- C6H10O
- Molecular Weight
- 98.1450
- Inchikey
- GXANMBISFKBPEX-ONEGZZNKSA-N
- Inchi
- InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3+
- Isomeric Smiles
- CC/C=C/CC=O
- Cas Id
- 4440-65-7
- Ob Score
- 50.3350
- 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
3-Hexenal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Hexenal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-hexenal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-hexenal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-hexenal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-hexenal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3E)-hex-3-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
(3E)-hex-3-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-hexen-1-al
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-Hex-3-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Hex-3-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Hex-3-enal
Role
alias
Source
TCMBank
Preferred
No
Name
3-HEXENAL, TRANS
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hexenal (trans/cis mix)
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hexenal, (3E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hexenal, (3E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hexenal, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hexenal, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hexenal, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hexenal, trans-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hexenal, trans-
Role
alias
Source
HERB_v2
Preferred
No
Name
4440-65-7
Role
alias
Source
TCMBank
Preferred
No
Name
4440-65-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4440-65-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
69112-21-6
Role
alias
Source
HERB_v2
Preferred
No
Name
69112-21-6
Role
alias
Source
TCMBank
Preferred
No
Name
69112-21-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 1720172
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 224-659-0
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 273-874-6
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA06000003
Role
alias
Source
TCMBank
Preferred
No
Name
hex-3-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
hex-3-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-3-Hexenal
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-3-Hexenal
Role
alias
Source
TCMBank
Preferred
No
Name
trans-3-Hexenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-3- Hexenal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(Z)-3- hexenal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(z)-3-hexenal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3Z)-3-Hexenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-Hex-3-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(Z)-Hexenal
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hexenal, (3Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hexenal, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hexenal, cis-
Role
alias
Source
HERB_v2
Preferred
No
Name
6789-80-6
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-3-Hexenal
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3E)-hex-3-enal(E)-3-hexen-1-al(E)-Hex-3-enal3-HEXENAL, TRANS3-Hexenal (trans/cis mix)3-Hexenal, (3E)-3-Hexenal, (E)-3-Hexenal, trans-4440-65-769112-21-6BRN 1720172EINECS 224-659-0EINECS 273-874-6LMFA06000003hex-3-enaltrans-3-Hexenal(Z)-3- Hexenal(z)-3-hexenal(3Z)-3-Hexenal(Z)-Hex-3-enal3-(Z)-Hexenal3-Hexenal, (3Z)-3-Hexenal, (Z)-3-Hexenal, cis-6789-80-6cis-3-Hexenal
Cross References
Trusted external identifiers retained for this final record.
Cas
4440-65-7
Herb
HBIN008594HBIN048771HBIN048907
Npass
NPC155951NPC206459
Tcmid
3766837973
Tcmsp
MOL008001
Sym Map
SMIT09339SMIT20018
Pub Chem
643139643941
Tcmbank
TCMBANKIN024494TCMBANKIN060710
Etcm Ingredient
3-hexenal
Itcmdb Generated
ITX-INGREDIENT-E91D28405E67ITX-INGREDIENT-018985BFC70F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3+
Mol Wt
98.145
Cas Id
4440-65-7
Smiles
CCC=CCC=O
Mol Log P
1.5416
Version
v1,v2
In Ch Ikey
GXANMBISFKBPEX-ONEGZZNKSA-N
Ob Score
50.3349915550.33499250.335
Suppress
0
Num Hdonors
0
Drug Likeness
0.386
Num Hacceptors
1
Isomeric Smiles
CC/C=C/CC=O
Molecule Weight
98.16
Canonical Smiles
CCC=CCC=O
Herb Alias Names
(E)-Hex-3-enaltrans-3-Hexenal4440-65-769112-21-63-Hexenal, (E)-hex-3-enal3-Hexenal, trans-3-Hexenal, (3E)-(3E)-hex-3-enal
Molecular Weight
98.070
Molecular Weight
98.14
Molecular Formula
C6H10O
Molecular Formula
C6H10O
Molecular Formula
C6H10O
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.386