Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28987
- Core Entity Id
- 35406
- Source Entity Count
- 1
- Preferred Name
- Palmitic anhydride
- Name En
- Pubchem Id
- 69339
- Smiles Canonical
- CCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCC
- Molecular Formula
- C32H62O3
- Molecular Weight
- 494.8450
- Inchikey
- QWZBEFCPZJWDKC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C32H62O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)35-32(34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCC
- Cas Id
- Ob Score
- Mol Logp
- 11.0188
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 28
- Drug Likeness
- 0.0620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Palmitic anhydride
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Palmitic anhydride
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Palmitic anhydride
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
33JHB8GS96
Role
alias
Source
HERB_v2
Preferred
No
Name
33JHB8GS96
Role
alias
Source
itcmdb_public
Preferred
No
Name
623-65-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
623-65-4
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 210-805-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 210-805-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecanoic acid, anhydride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecanoic acid, anhydride
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecanoic anhydride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecanoic anhydride
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00008992
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00008992
Role
alias
Source
HERB_v2
Preferred
No
Name
Palmitic acid anhydride
Role
alias
Source
HERB_v2
Preferred
No
Name
Palmitic acid anhydride
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-33JHB8GS96
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-33JHB8GS96
Role
alias
Source
itcmdb_public
Preferred
No
Name
hexadecanoyl hexadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
hexadecanoyl hexadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
33JHB8GS96623-65-4EINECS 210-805-0Hexadecanoic acid, anhydrideHexadecanoic anhydrideMFCD00008992Palmitic acid anhydrideUNII-33JHB8GS96hexadecanoyl hexadecanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038692
Npass
NPC261612
Tcmid
33525
Pub Chem
69339
Tcmbank
TCMBANKIN005487
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H62O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)35-32(34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
Mol Wt
494.8450000000006
Smiles
CCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCC
Mol Log P
11.01879999999999
In Ch Ikey
QWZBEFCPZJWDKC-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.062
Num Hacceptors
3
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCC
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCC
Herb Alias Names
623-65-4Hexadecanoic anhydridehexadecanoyl hexadecanoatePalmitic acid anhydrideHexadecanoic acid, anhydrideUNII-33JHB8GS9633JHB8GS96EINECS 210-805-0MFCD00008992
Molecular Weight
494.8 g/mol
Molecular Formula
C32H62O3
Molecular Formula
C32H62O3
Num Rotatable Bonds
28