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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28791
- Core Entity Id
- 35188
- Source Entity Count
- 1
- Preferred Name
- Heptadecyloxirane
- Name En
- Pubchem Id
- 105846
- Smiles Canonical
- CCCCCCCCCCCCCCCCCC1CO1
- Molecular Formula
- C19H38O
- Molecular Weight
- 282.5120
- Inchikey
- CEUXMUYHMURJFZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18-20-19/h19H,2-18H2,1H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCC1CO1
- Cas Id
- 67860-04-2
- Ob Score
- 12.4410
- Mol Logp
- 6.6467
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.2280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Heptadecyloxirane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Heptadecyloxirane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Heptadecyloxirane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Heptadecyloxirane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oxirane,heptadecyl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oxirane,heptadecyl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
heptadecyloxirane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
heptadecyloxirane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-Epoxynonadecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Epoxynonadecane
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Heptadecyloxirane
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Heptadecyloxirane #
Role
alias
Source
itcmdb_public
Preferred
No
Name
67860-04-2
Role
alias
Source
HERB_v2
Preferred
No
Name
67860-04-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90886971
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90886971
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 267-438-4
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 267-438-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptadecyloxirane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptadecyloxirane
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxirane, 2-heptadecyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxirane, 2-heptadecyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxirane, heptadecyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxirane, heptadecyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
monoepoxynonadecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
monoepoxynonadecane
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Oxirane,heptadecyl1,2-Epoxynonadecane2-Heptadecyloxirane2-Heptadecyloxirane #67860-04-2DTXSID90886971EINECS 267-438-4Oxirane, 2-heptadecyl-Oxirane, heptadecyl-monoepoxynonadecane
Cross References
Trusted external identifiers retained for this final record.
Cas
67860-04-2
Herb
HBIN029089HBIN038441
Npass
NPC154298
Tcmid
40697
Tcmsp
MOL003055
Sym Map
SMIT05191
Pub Chem
105846
Tcmbank
TCMBANKIN061099
Etcm Ingredient
heptadecyloxirane
Itcmdb Generated
ITX-INGREDIENT-0CC5D84D1EED
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18-20-19/h19H,2-18H2,1H3
Mol Wt
282.5119999999999
Cas Id
67860-04-2
Smiles
CCCCCCCCCCCCCCCCCC1CO1
Mol Log P
6.646700000000007
Version
v1,v2
In Ch Ikey
CEUXMUYHMURJFZ-UHFFFAOYSA-N
Ob Score
12.44112.4411349212.441135
Suppress
0
Num Hdonors
0
Drug Likeness
0.228
Num Hacceptors
1
Isomeric Smiles
CCCCCCCCCCCCCCCCCC1CO1
Molecule Weight
282.57
Canonical Smiles
CCCCCCCCCCCCCCCCCC1CO1
Herb Alias Names
1,2-EpoxynonadecaneOxirane, heptadecyl-Oxirane, 2-heptadecyl-67860-04-2EINECS 267-438-4DTXSID908869712-Heptadecyloxiranemonoepoxynonadecane2-Heptadecyloxirane #
Molecular Weight
282.290
Molecular Weight
282.5 g/mol
Molecular Formula
C19H38O
Molecular Formula
C19H38O
Molecular Formula
C19H38O
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.440
Quantitative Estimate Of Drug Likeness（Qed）
0.228