Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29383
- Core Entity Id
- 35845
- Source Entity Count
- 1
- Preferred Name
- Pentatriacontane
- Name En
- Pubchem Id
- 12413
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
- Molecular Formula
- C35H72
- Molecular Weight
- 492.9610
- Inchikey
- VHQQPFLOGSTQPC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C35H72/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
- Cas Id
- 630-07-9
- Ob Score
- 7.9687
- Mol Logp
- 13.8995
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 32
- Drug Likeness
- 0.0820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pentatriacontane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pentatriacontane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pentatriacontane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pentatriacontane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
630-07-9
Role
alias
Source
TCMBank
Preferred
No
Name
630-07-9
Role
alias
Source
HERB_v2
Preferred
No
Name
630-07-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
76968_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID9074723
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID9074723
Role
alias
Source
HERB_v2
Preferred
No
Name
KP13LFH341
Role
alias
Source
itcmdb_public
Preferred
No
Name
KP13LFH341
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00059397
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00059397
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-PENTATRIACONTANE
Role
alias
Source
HERB_v2
Preferred
No
Name
N-PENTATRIACONTANE
Role
alias
Source
TCMBank
Preferred
No
Name
N-PENTATRIACONTANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 125400
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 125400
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC125400
Role
alias
Source
TCMBank
Preferred
No
Name
Pentatriacontane (8CI)(9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Pentatriacontane (8CI)(9CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentatriacontane (8CI)(9CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-KP13LFH341
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-KP13LFH341
Role
alias
Source
itcmdb_public
Preferred
No
Name
pentatriacontane
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
630-07-976968_FLUKADTXSID9074723KP13LFH341MFCD00059397N-PENTATRIACONTANENSC 125400NSC125400Pentatriacontane (8CI)(9CI)UNII-KP13LFH341
Cross References
Trusted external identifiers retained for this final record.
Cas
630-07-9
Herb
HBIN039177
Npass
NPC163755
Tcmid
24766
Tcmsp
MOL001404
Sym Map
SMIT03837SMIT19566
Tcm Id
196723490
Pub Chem
12413
Tcmbank
TCMBANKIN011258
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H72/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3
Mol Wt
492.9610000000006
Cas Id
630-07-9
Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Mol Log P
13.89949999999997
Version
v1,v2
In Ch Ikey
VHQQPFLOGSTQPC-UHFFFAOYSA-N
Ob Score
7.9687279437.9687287.969
Suppress
1
Num Hdonors
0
Drug Likeness
0.082
Num Hacceptors
0
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Molecule Weight
492.954|493.07
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Herb Alias Names
N-PENTATRIACONTANE630-07-9NSC 125400KP13LFH341NSC-125400UNII-KP13LFH341DTXSID9074723Pentatriacontane (8CI)(9CI)MFCD00059397
Molecular Weight
492.95
Molecule Formula
C35H72
Molecular Formula
C35H72
Molecular Formula
C35H72
Num Rotatable Bonds
32
Link Ingredient Id
3837.0