Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29068
- Core Entity Id
- 35494
- Source Entity Count
- 1
- Preferred Name
- Panosorb
- Name En
- Pubchem Id
- 643460
- Smiles Canonical
- CC=CC=CC(=O)O
- Molecular Formula
- C6H8O2
- Molecular Weight
- 112.1280
- Inchikey
- WSWCOQWTEOXDQX-MQQKCMAXSA-N
- Inchi
- InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+
- Isomeric Smiles
- C/C=C/C=C/C(=O)O
- Cas Id
- 91751-55-2
- Ob Score
- 30.8190
- Mol Logp
- 1.2033
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Panosorb
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Panosorb
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Panosorb
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Panosorb
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Panosorb
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Panosorb
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2-butenylidene)acetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2E,4E)-2,4-hexadienoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2E,4E)-hexa-2,4-dienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E)-hexa-2,4-dienoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2E,4E)-hexa-2,4-dienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4E)-hexa-2,4-dienoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E,E)-2,4-Hexadienoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E,E)-sorbic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Pentadiene-1-carboxylic acid, (E,E)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-pentadiene-1-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
110-44-1
Role
alias
Source
TCMBank
Preferred
No
Name
110-44-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
110-44-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Hexadienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Hexadienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Hexadienoic acid, (2E,4E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-Hexadienoic acid, (E,E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-Hexadiensaeure
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenylacrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenylacrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenylacrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
22500-92-1
Role
alias
Source
TCMBank
Preferred
No
Name
2E,4E-Hexadienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2E,4E-Hexadienoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2E,4E-Hexadienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
47845_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
5309-56-8
Role
alias
Source
TCMBank
Preferred
No
Name
82070_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
91751-55-2
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-14851
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-017601
Role
alias
Source
TCMBank
Preferred
No
Name
AN-651/40229308
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid, (2-butenylidene)-
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid, crotylidene-
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 5748
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:35962
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:38358
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 801
Role
alias
Source
TCMBank
Preferred
No
Name
D05892
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 203-768-7
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 075901
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 590
Role
alias
Source
TCMBank
Preferred
No
Name
Hexa-2,4-dienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexa-2,4-dienoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Hexa-2,4-dienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadienoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Hexadienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadienoic acid, (E,E)
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina 1,3-pentadien-1-karboxylova [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina sorbova [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA01030100
Role
alias
Source
TCMBank
Preferred
No
Name
LS-504
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091737-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC263484
Role
alias
Source
TCMBank
Preferred
No
Name
Preservastat
Role
alias
Source
TCMBank
Preferred
No
Name
S1626_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Sorbic Acid, (E,E)- [USAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Sorbic acid (NF)
Role
alias
Source
TCMBank
Preferred
No
Name
Sorbinsaeure
Role
alias
Source
TCMBank
Preferred
No
Name
Sorbistat
Role
alias
Source
HERB_v2
Preferred
No
Name
Sorbistat
Role
alias
Source
TCMBank
Preferred
No
Name
Sorbistat
Role
alias
Source
itcmdb_public
Preferred
No
Name
W392103_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-trans-gamma-trans-Sorbic acid
Role
alias
Source
TCMBank
Preferred
No
Name
crotylidene acetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
sorbic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
sorbic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans,trans-2,4-hexadienoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
trans,trans-Sorbic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2-butenylidene)acetic acid(2E,4E)-2,4-hexadienoic acid(2E,4E)-hexa-2,4-dienoic acid(4E)-hexa-2,4-dienoic acid(E,E)-2,4-Hexadienoic acid(E,E)-sorbic acid1,3-Pentadiene-1-carboxylic acid, (E,E)-1,3-pentadiene-1-carboxylic acid110-44-12,4-Hexadienoic acid2,4-Hexadienoic acid, (2E,4E)-2,4-Hexadienoic acid, (E,E)-2,4-Hexadiensaeure2-Propenylacrylic acid22500-92-12E,4E-Hexadienoic acid47845_SUPELCO5309-56-882070_FLUKA91751-55-2AI3-14851AIDS-017601AN-651/40229308Acetic acid, (2-butenylidene)-Acetic acid, crotylidene-CCRIS 5748CHEBI:35962CHEBI:38358Caswell No. 801D05892EINECS 203-768-7EPA Pesticide Chemical Code 075901HSDB 590Hexa-2,4-dienoic acidHexadienoic acidHexadienoic acid, (E,E)InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4Kyselina 1,3-pentadien-1-karboxylova [Czech]Kyselina sorbova [Czech]LMFA01030100LS-504NCGC00091737-01NSC263484PreservastatS1626_SIGMASorbic Acid, (E,E)- [USAN]Sorbic acid (NF)SorbinsaeureSorbistatW392103_ALDRICHalpha-trans-gamma-trans-Sorbic acidcrotylidene acetic acidsorbic acidtrans,trans-2,4-hexadienoic acidtrans,trans-Sorbic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
91751-55-2
Herb
HBIN038785
Npass
NPC63598
Tcmsp
MOL003505
Sym Map
SMIT05564
Pub Chem
643460
Tcmbank
TCMBANKIN016163
Etcm Ingredient
Panosorb
Itcmdb Generated
ITX-INGREDIENT-83D857B05DE9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+
Mol Wt
112.128
Cas Id
91751-55-2
Smiles
CC=CC=CC(=O)O
Mol Log P
1.2033
Version
v1,v2
In Ch Ikey
WSWCOQWTEOXDQX-MQQKCMAXSA-N
Ob Score
30.81930.81910330.81910341
Suppress
0
Num Hdonors
1
Drug Likeness
0.43
Num Hacceptors
1
Isomeric Smiles
C/C=C/C=C/C(=O)O
Molecule Weight
112.14
Canonical Smiles
CC=CC=CC(=O)O
Herb Alias Names
sorbic acid110-44-1(2E,4E)-hexa-2,4-dienoic acid2,4-Hexadienoic acid2E,4E-Hexadienoic acidHexa-2,4-dienoic acidSorbistat2-Propenylacrylic acidHexadienoic acid
Molecular Weight
112.050
Molecular Weight
112.13
Molecular Formula
C6H8O2
Molecular Formula
C6H8O2
Molecular Formula
C6H8O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.752
Quantitative Estimate Of Drug Likeness（Qed）
0.430