Relationship Network
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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2224
- Core Entity Id
- 5661
- Source Entity Count
- 1
- Preferred Name
- 2-methyl heptadecane
- Name En
- Pubchem Id
- 15265
- Smiles Canonical
- CCCCCCCCCCCCCCCC(C)C
- Molecular Formula
- C18H38
- Molecular Weight
- 254.5020
- Inchikey
- RJWUMFHQJJBBOD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H38/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)3/h18H,4-17H2,1-3H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCC(C)C
- Cas Id
- 1560-89-0
- Ob Score
- Mol Logp
- 7.1237
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.2890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-METHYLHEPTADECANE
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Methyl Heptadecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-methyl heptadecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methyl heptadecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methyl heptadecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1560-89-0
Role
alias
Source
TCMBank
Preferred
No
Name
1560-89-0
Role
alias
Source
HERB_v2
Preferred
No
Name
1560-89-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-METHYL-HEPTADECANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-METHYLHEPTADECANE
Role
alias
Source
TCMBank
Preferred
No
Name
2-METHYLHEPTADECANE
Role
alias
Source
HERB_v2
Preferred
No
Name
72123-30-9
Role
alias
Source
HERB_v2
Preferred
No
Name
72123-30-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-35565
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 276-354-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 276-354-7
Role
alias
Source
HERB_v2
Preferred
No
Name
GK7FXL06Y8
Role
alias
Source
HERB_v2
Preferred
No
Name
GK7FXL06Y8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptadecane, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptadecane, 2-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Heptadecane, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptadecane, 2-methyl- (8CI)(9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Hexadecane, dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecane, dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isooctadecane
Role
alias
Source
HERB_v2
Preferred
No
Name
Isooctadecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 125393
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-125393
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-125393
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-METHYLHEPTADECANE1560-89-02-METHYL-HEPTADECANE72123-30-9AI3-35565EINECS 276-354-7GK7FXL06Y8Heptadecane, 2-methyl-Heptadecane, 2-methyl- (8CI)(9CI)Hexadecane, dimethyl-IsooctadecaneNSC 125393NSC-125393
Cross References
Trusted external identifiers retained for this final record.
Cas
1560-89-0
Herb
HBIN006059
Npass
NPC110549
Tcmid
25098
Tcmsp
MOL005517
Sym Map
SMIT02413SMIT07264
Tcm Id
8587
Pub Chem
15265
Tcmbank
TCMBANKIN036218
Etcm Ingredient
2-METHYLHEPTADECANE
Itcmdb Generated
ITX-INGREDIENT-D14320D42AF0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H38/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)3/h18H,4-17H2,1-3H3
Mol Wt
254.5019999999999
Cas Id
1560-89-0
Smiles
CCCCCCCCCCCCCCCC(C)C
Mol Log P
7.123700000000007
Version
v1,v2
In Ch Ikey
RJWUMFHQJJBBOD-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.289
Num Hacceptors
0
Isomeric Smiles
CCCCCCCCCCCCCCCC(C)C
Molecule Weight
254.498
Canonical Smiles
CCCCCCCCCCCCCCCC(C)C
Herb Alias Names
2-METHYLHEPTADECANEHeptadecane, 2-methyl-1560-89-0Isooctadecane2-METHYL-HEPTADECANEGK7FXL06Y8NSC-12539372123-30-9Hexadecane, dimethyl-EINECS 276-354-7
Molecular Weight
254.300
Molecular Weight
254.49
Molecule Formula
C18H38
Molecular Formula
C18H38
Molecular Formula
C18H38
Molecular Formula
C18H38
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.033
Quantitative Estimate Of Drug Likeness（Qed）
0.289