Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26396
- Core Entity Id
- 32530
- Source Entity Count
- 1
- Preferred Name
- Methyl triacontanate
- Name En
- Pubchem Id
- 12400
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
- Molecular Formula
- C31H62O2
- Molecular Weight
- 466.8350
- Inchikey
- BIRUBGLRQLAEFF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C31H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33-2/h3-30H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 11.1021
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 28
- Drug Likeness
- 0.0850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl triacontanate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl triacontanate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl triacontanate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl triacontanate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
629-83-4
Role
alias
Source
HERB_v2
Preferred
No
Name
629-83-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 211-113-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 211-113-1
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYL TRIACONTANOATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYL TRIACONTANOATE
Role
alias
Source
HERB_v2
Preferred
No
Name
Melissic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Melissic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl melissate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl melissate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl melissicate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl melissicate
Role
alias
Source
itcmdb_public
Preferred
No
Name
TRIACONTANOIC ACID METHYL ESTER
Role
alias
Source
itcmdb_public
Preferred
No
Name
TRIACONTANOIC ACID METHYL ESTER
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Triacontanoic Acid Methyl Ester
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Triacontanoic Acid Methyl Ester
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
629-83-4EINECS 211-113-1METHYL TRIACONTANOATEMelissic acid methyl esterMethyl melissateMethyl melissicateTRIACONTANOIC ACID METHYL ESTERn-Triacontanoic Acid Methyl Ester
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035449
Npass
NPC227302
Tcmid
14760
Pub Chem
12400
Tcmbank
TCMBANKIN023862
Etcm Ingredient
Methyl triacontanate
Itcmdb Generated
ITX-INGREDIENT-1B9BF35B0F76
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33-2/h3-30H2,1-2H3
Mol Wt
466.8350000000004
Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
Mol Log P
11.10209999999999
In Ch Ikey
BIRUBGLRQLAEFF-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.085
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
Herb Alias Names
METHYL TRIACONTANOATE629-83-4Methyl melissateMelissic acid methyl esterTRIACONTANOIC ACID METHYL ESTERn-Triacontanoic Acid Methyl EsterMethyl melissicateTriacontanoic acid, methyl esterEINECS 211-113-1
Molecular Weight
466.470
Molecular Weight
466.8 g/mol
Molecular Formula
C31H62O2
Molecular Formula
C31H62O2
Molecular Formula
C31H62O2
Num Rotatable Bonds
28
Fda Maximum Daily Dose (Fdamdd)
0.020
Quantitative Estimate Of Drug Likeness（Qed）
0.085