Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Target: 2Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2275
- Core Entity Id
- 5717
- Source Entity Count
- 1
- Preferred Name
- 2-nonadecanone
- Name En
- Pubchem Id
- 69423
- Smiles Canonical
- CCCCCCCCCCCCCCCCCC(=O)C
- Molecular Formula
- C19H38O
- Molecular Weight
- 282.5120
- Inchikey
- IEDKVDCIEARIIU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20/h3-18H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCC(=O)C
- Cas Id
- 629-66-3
- Ob Score
- 14.3797
- Mol Logp
- 6.8369
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.2830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Nonadecanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Nonadecanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Nonadecanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Nonadecanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-nonadecanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-nonadecanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-nonadecanone
Role
alias
Source
TCMBank
Preferred
No
Name
51680_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
629-66-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
629-66-3
Role
alias
Source
HERB_v2
Preferred
No
Name
629-66-3
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-36474
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-36474
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-36474
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70212077
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70212077
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 211-102-1
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 211-102-1
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 211-102-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptadecyl methyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptadecyl methyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Heptadecyl methyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl heptadecyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl heptadecyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl heptadecyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonadecan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonadecan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
Nonadecan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL162684
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL162684
Role
alias
Source
itcmdb_public
Preferred
No
Name
ST5410176
Role
alias
Source
TCMBank
Preferred
No
Name
nonadeca-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
nonadeca-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
51680_FLUKA629-66-3AI3-36474DTXSID70212077EINECS 211-102-1Heptadecyl methyl ketoneMethyl heptadecyl ketoneNonadecan-2-oneSCHEMBL162684ST5410176nonadeca-2-one
Cross References
Trusted external identifiers retained for this final record.
Cas
629-66-3
Herb
HBIN006127
Npass
NPC185816
Tcmid
35859
Tcmsp
MOL004284
Sym Map
SMIT06230
Pub Chem
69423
Tcmbank
TCMBANKIN017320
Etcm Ingredient
2-Nonadecanone
Itcmdb Generated
ITX-INGREDIENT-795F4F5E8E31
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20/h3-18H2,1-2H3
Mol Wt
282.5119999999999
Cas Id
629-66-3
Smiles
CCCCCCCCCCCCCCCCCC(=O)C
Mol Log P
6.836900000000007
Version
v1,v2
In Ch Ikey
IEDKVDCIEARIIU-UHFFFAOYSA-N
Ob Score
14.3797057814.37970614.38
Suppress
0
Num Hdonors
0
Drug Likeness
0.283
Num Hacceptors
1
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(=O)C
Molecule Weight
282.57
Canonical Smiles
CCCCCCCCCCCCCCCCCC(=O)C
Herb Alias Names
Nonadecan-2-one629-66-3nonadeca-2-oneMethyl heptadecyl ketoneEINECS 211-102-1AI3-36474DTXSID70212077Heptadecyl methyl ketoneSCHEMBL162684
Molecular Weight
282.290
Molecular Weight
282.5
Molecular Formula
C19H38O
Molecular Formula
C19H38O
Molecular Formula
C19H38O
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.028
Quantitative Estimate Of Drug Likeness（Qed）
0.283