Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 8Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23019
- Core Entity Id
- 28774
- Source Entity Count
- 1
- Preferred Name
- Isostearic acid
- Name En
- Pubchem Id
- 21859
- Smiles Canonical
- CC(C)CCCCCCCCCCCCCCC(=O)O
- Molecular Formula
- C18H36O2
- Molecular Weight
- 284.4840
- Inchikey
- XDOFQFKRPWOURC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
- Isomeric Smiles
- CC(C)CCCCCCCCCCCCCCC(=O)O
- Cas Id
- 2724-58-5
- Ob Score
- 22.1890
- Mol Logp
- 6.1884
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.3640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
ISOSTEARIC ACID
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isostearic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isostearic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isostearic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-Isostearic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Isostearic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-Isostearic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
16-METHYLHEPTADECANOIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
16-METHYLHEPTADECANOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
16-METHYLHEPTADECANOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
16-methyl margaric acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methylheptadecanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2724-58-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2724-58-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2724-58-5
Role
alias
Source
TCMBank
Preferred
No
Name
30399-84-9
Role
alias
Source
HERB_v2
Preferred
No
Name
30399-84-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
5638-12-0
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 220-336-3
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 227-085-9
Role
alias
Source
TCMBank
Preferred
No
Name
Heptadecanoic acid, 16-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptadecanoic acid, 16-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptadecanoic acid, 16-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Heptadecanoic acid, 2-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Isooctadecanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Isooctadecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Isooctadecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA01020014
Role
alias
Source
TCMBank
Preferred
No
Name
LZM5XA0ILL
Role
alias
Source
HERB_v2
Preferred
No
Name
LZM5XA0ILL
Role
alias
Source
itcmdb_public
Preferred
No
Name
M6281_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00164392-01
Role
alias
Source
TCMBank
Preferred
No
Name
Prisorine 3509
Role
alias
Source
HERB_v2
Preferred
No
Name
Prisorine 3509
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-LZM5XA0ILL
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-LZM5XA0ILL
Role
alias
Source
itcmdb_public
Preferred
No
Name
lambda-Isostearic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Isostearic acid16-METHYLHEPTADECANOIC ACID16-methyl margaric acid2-Methylheptadecanoic acid2724-58-530399-84-95638-12-0EINECS 220-336-3EINECS 227-085-9Heptadecanoic acid, 16-methyl-Heptadecanoic acid, 2-methyl-Isooctadecanoic acidLMFA01020014LZM5XA0ILLM6281_SIGMANCGC00164392-01Prisorine 3509UNII-LZM5XA0ILLlambda-Isostearic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
2724-58-5
Herb
HBIN031263
Npass
NPC21844
Tcmsp
MOL013160
Sym Map
SMIT13852
Pub Chem
21859
Tcmbank
TCMBANKIN015490
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
Mol Wt
284.4839999999999
Cas Id
2724-58-5
Smiles
CC(C)CCCCCCCCCCCCCCC(=O)O
Mol Log P
6.188400000000006
Version
v1,v2
In Ch Ikey
XDOFQFKRPWOURC-UHFFFAOYSA-N
Ob Score
22.18922.1891159722.189116
Suppress
0
Num Hdonors
1
Drug Likeness
0.364
Num Hacceptors
1
Isomeric Smiles
CC(C)CCCCCCCCCCCCCCC(=O)O
Molecule Weight
284.54
Canonical Smiles
CC(C)CCCCCCCCCCCCCCC(=O)O
Herb Alias Names
Isooctadecanoic acid16-METHYLHEPTADECANOIC ACID2724-58-530399-84-9Heptadecanoic acid, 16-methyl-Prisorine 3509(+)-Isostearic acidLZM5XA0ILLUNII-LZM5XA0ILL
Molecular Weight
284.48
Molecular Formula
C18H36O2
Molecular Formula
C18H36O2
Num Rotatable Bonds
15