ITCMDBv1
IngredientID 26159

Methyl behenate

C23H46O2

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 12Ingredient: 1Target: 1Links: 13
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26159
Core Entity Id
32266
Source Entity Count
1
Preferred Name
Methyl behenate
Name En
Pubchem Id
13584
Smiles Canonical
C(OC([H])([H])[H])(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C( [H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Molecular Formula
C23H46O2
Molecular Weight
354.6190
Inchikey
QSQLTHHMFHEFIY-UHFFFAOYSA-N
Inchi
InChI=1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCC(=O)OC
Cas Id
929-77-1
Ob Score
14.9555
Mol Logp
7.9813
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
20
Drug Likeness
0.1640
Polar Surface Area
26.0000
Molecular Volume
285.0000
Alogp
9.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Methyl Behenate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl behenate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl behenate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl behenate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白扁豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Dolichos lablab
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
04KBO9R771
Role
alias
Source
itcmdb_public
Preferred
No
Name
04KBO9R771
Role
alias
Source
HERB_v2
Preferred
No
Name
929-77-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
929-77-1
Role
alias
Source
HERB_v2
Preferred
No
Name
BEHENIC ACID, METHYL ESTER
Role
alias
Source
itcmdb_public
Preferred
No
Name
Behenic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Docosanoic acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Docosanoic acid-methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00009347
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00009347
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl docosanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl docosanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
docosanoic acid,methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

白扁豆Dolichos lablab04KBO9R771929-77-1BEHENIC ACID, METHYL ESTERBehenic acid methyl esterDocosanoic acid, methyl esterDocosanoic acid-methyl esterMFCD00009347Methyl docosanoate13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinaldocosanoic acid,methyl ester

Cross References

Trusted external identifiers retained for this final record.

Cas
929-77-1
Herb
HBIN035102HBIN017700HBIN024359
Npass
NPC114924
Tcmid
241173835140521
Tcmsp
MOL002027
Sym Map
SMIT02011SMIT04344
Tcm Id
2736
Pub Chem
13584
Tcmbank
TCMBANKIN009803TCMBANKIN061119
Itcmdb Generated
ITX-INGREDIENT-A26DEE237D28

Attributes

Merged source attributes and domain-specific metadata.

Alog P
9
In Ch I
InChI=1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3
Mol Wt
354.6190000000001
Cas Id
929-77-1
Smiles
C(OC([H])([H])[H])(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C( [H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
37 Flag
37
C Count
23
Mol Log P
7.981300000000009
N Count
0
O Count
2
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
QSQLTHHMFHEFIY-UHFFFAOYSA-N
Ob Score
14.95546773
Suppress
1
Tcm Name
白扁豆
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/白扁豆/Structure/3D/methyl behenate.mol2
Num Hdonors
0
Tcm Name En
Dolichos lablab
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Num H Donors
0
Drug Likeness
0.164
Num Hacceptors
2
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCC(=O)OC
Molecule Weight
354.614|354.69
Num H Acceptors
2
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCC(=O)OC
Herb Alias Names
Methyl docosanoate929-77-1Docosanoic acid, methyl esterDocosanoic acid methyl esterBehenic acid methyl esterBEHENIC ACID, METHYL ESTERMFCD00009347Docosanoic acid-methyl ester04KBO9R771
Molecular Volume
285
Molecular Weight
355
Molecule Formula
C23H46O2
Molecular Formula
C23H46O2
Molecular Formula
C23H46O2
Num Rotatable Bonds
20
Link Ingredient Id
2011.0
Num Rotatable Bonds
21
Molecular Polar Surface Area
26