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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26387
- Core Entity Id
- 32520
- Source Entity Count
- 1
- Preferred Name
- Methyl tetracos-15-enoate
- Name En
- Pubchem Id
- 102325
- Smiles Canonical
- CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC
- Molecular Formula
- C25H48O2
- Molecular Weight
- 380.6570
- Inchikey
- AINIZSBLAFHZCP-ZHACJKMWSA-N
- Inchi
- InChI=1S/C25H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2/h10-11H,3-9,12-24H2,1-2H3/b11-10+
- Isomeric Smiles
- CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)OC
- Cas Id
- 56554-33-7
- Ob Score
- 25.6165
- Mol Logp
- 8.5375
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 21
- Drug Likeness
- 0.1130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl Tetracos-15-Enoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methyl Tetracos-15-Enoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl tetracos-15-enoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl tetracos-15-enoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
methyl tetracos-15-enoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
methyl tetracos-15-enoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
15-Tetracosenoic acid, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
15-Tetracosenoic acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
56554-33-7
Role
alias
Source
HERB_v2
Preferred
No
Name
56554-33-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AINIZSBLAFHZCP-ZHACJKMWSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
AINIZSBLAFHZCP-ZHACJKMWSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (15E)-15-tetracosenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (15E)-15-tetracosenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Q63391628
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q63391628
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL624095
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL624095
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (E)-tetracos-15-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (E)-tetracos-15-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 15-tetracosenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 15-tetracosenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl Nervonate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methyl nervonate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(Z)-tetracos-15-enoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
15-Tetracosenoic acid, methyl ester, (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
2733-88-2
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 220-352-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYL CIS-15-TETRACOSENOATE
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00056324
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (Z)-tetracos-15-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nervonic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Nervonic acid-methyl ester 10 microg/mL in Cyclohexane
Role
alias
Source
HERB_v2
Preferred
No
Name
Selacholeic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
15-Tetracosenoic acid, methyl ester56554-33-7AINIZSBLAFHZCP-ZHACJKMWSA-NMethyl (15E)-15-tetracosenoateQ63391628SCHEMBL624095methyl (E)-tetracos-15-enoatemethyl 15-tetracosenoateMethyl Nervonate(Z)-tetracos-15-enoic acid methyl ester15-Tetracosenoic acid, methyl ester, (Z)-2733-88-2EINECS 220-352-0METHYL CIS-15-TETRACOSENOATEMFCD00056324Methyl (Z)-tetracos-15-enoateNervonic acid methyl esterNervonic acid-methyl ester 10 microg/mL in CyclohexaneSelacholeic acid methyl ester
Cross References
Trusted external identifiers retained for this final record.
Cas
56554-33-72733-88-2
Herb
HBIN001725HBIN035434HBIN035320
Npass
NPC185762
Tcmid
40988
Tcmsp
MOL010682MOL007718
Sym Map
SMIT11688SMIT09097
Pub Chem
10232553644245364841
Tcmbank
TCMBANKIN060970TCMBANKIN028686
Etcm Ingredient
methyl tetracos-15-enoate
Itcmdb Generated
ITX-INGREDIENT-32A4E5BB0FFA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C25H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2/h10-11H,3-9,12-24H2,1-2H3/b11-10+
Mol Wt
380.6570000000002
Cas Id
56554-33-7
Smiles
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC
Mol Log P
8.537500000000005
Version
v1,v2
In Ch Ikey
AINIZSBLAFHZCP-ZHACJKMWSA-N
Ob Score
25.61651225.616512325.617
Suppress
0
Num Hdonors
0
Drug Likeness
0.113
Num Hacceptors
2
Isomeric Smiles
CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)OC
Molecule Weight
380.73
Canonical Smiles
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC
Herb Alias Names
15-Tetracosenoic acid, methyl estermethyl (E)-tetracos-15-enoate56554-33-7methyl 15-tetracosenoate15-tetracosenoic acid methyl esterSCHEMBL624095AINIZSBLAFHZCP-ZHACJKMWSA-NMethyl (15E)-15-tetracosenoateMethyl (15E)-15-tetracosenoate #Q63391628
Molecular Weight
380.370
Molecular Weight
380.65
Molecular Formula
C25H48O2
Molecular Formula
C25H48O2
Molecular Formula
C25H48O2
Num Rotatable Bonds
21
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.113