Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2277
- Core Entity Id
- 5719
- Source Entity Count
- 1
- Preferred Name
- Nonadecenoic acid
- Name En
- Pubchem Id
- 5282766
- Smiles Canonical
- CCCCCCCCCCCCCCCCC=CC(=O)O
- Molecular Formula
- C19H36O2
- Molecular Weight
- 296.4950
- Inchikey
- INKQLYSQWHBEGS-ISLYRVAYSA-N
- Inchi
- InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/b18-17+
- Isomeric Smiles
- CCCCCCCCCCCCCCCC/C=C/C(=O)O
- Cas Id
- 73033-09-7
- Ob Score
- 29.8390
- Mol Logp
- 6.4986
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.2610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Nonadecenoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Nonadecenoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-nonadecenoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-nonadecenoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-nonadecenoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-nonadecenoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nonadecenoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nonadecenoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nonadecenoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E)-nonadec-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-nonadec-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-nonadec-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-nonadecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-nonadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
C19:1n-17
Role
alias
Source
itcmdb_public
Preferred
No
Name
C19:1n-17
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:196577
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:196577
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA01030083
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA01030083
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA01030083
Role
alias
Source
TCMBank
Preferred
No
Name
Nonadecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
nonadecenoic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Nonadecenoic Acid(E)-nonadec-2-enoic acidC19:1n-17CHEBI:196577LMFA01030083
Cross References
Trusted external identifiers retained for this final record.
Cas
73033-09-7
Herb
HBIN006128HBIN037243
Npass
NPC239431NPC59669
Tcmid
33238
Tcmsp
MOL012894
Sym Map
SMIT13619
Tcm Id
2243
Pub Chem
528276653925385
Tcmbank
TCMBANKIN007893TCMBANKIN020060
Etcm Ingredient
2-nonadecenoic acid
Itcmdb Generated
ITX-INGREDIENT-4625D60242BF
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/b18-17+
Mol Wt
296.4949999999999
Cas Id
73033-09-7
Smiles
CCCCCCCCCCCCCCCCC=CC(=O)O
Mol Log P
6.498600000000007
Version
v1,v2
In Ch Ikey
INKQLYSQWHBEGS-ISLYRVAYSA-N
Ob Score
29.83929.83939429.83939407
Suppress
0
Num Hdonors
1
Drug Likeness
0.261
Num Hacceptors
1
Isomeric Smiles
CCCCCCCCCCCCCCCC/C=C/C(=O)O
Molecule Weight
296.55
Canonical Smiles
CCCCCCCCCCCCCCCCC=CC(=O)O
Herb Alias Names
Nonadecenoic acidC19:1n-17(E)-nonadec-2-enoic acidCHEBI:196577LMFA01030083
Molecular Weight
296.270
Molecular Weight
296.49296.5 g/mol
Molecular Formula
C19H36O2
Molecular Formula
C19H36O2
Molecular Formula
C19H36O2
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.261