ITCMDBv1
IngredientID 9156

9-heptadecanol

C17H36O

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9156
Core Entity Id
13342
Source Entity Count
1
Preferred Name
9-heptadecanol
Name En
Pubchem Id
136435
Smiles Canonical
CCCCCCCCC(CCCCCCCC)O
Molecular Formula
C17H36O
Molecular Weight
256.4740
Inchikey
WTWWTKPAEZQYPW-UHFFFAOYSA-N
Inchi
InChI=1S/C17H36O/c1-3-5-7-9-11-13-15-17(18)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
Isomeric Smiles
CCCCCCCCC(CCCCCCCC)O
Cas Id
624-08-8
Ob Score
14.2360
Mol Logp
5.8485
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
14
Drug Likeness
0.3870
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
9-Heptadecanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9-Heptadecanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
9-Heptadecanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
9-heptadecanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
9-heptadecanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
半夏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAN XIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ternate Pinellia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
624-08-8
Role
alias
Source
HERB_v2
Preferred
No
Name
624-08-8
Role
alias
Source
TCMBank
Preferred
No
Name
624-08-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
624H088
Role
alias
Source
TCMBank
Preferred
No
Name
9-Hydroxy-heptadecan
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Hydroxy-heptadecan
Role
alias
Source
HERB_v2
Preferred
No
Name
9-heptadecanol
Role
alias
Source
TCMBank
Preferred
No
Name
9-hydroxyheptadecane
Role
alias
Source
HERB_v2
Preferred
No
Name
9-hydroxyheptadecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
ABA-8144823
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L38I5
Role
alias
Source
TCMBank
Preferred
No
Name
AK142132
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS022174993
Role
alias
Source
TCMBank
Preferred
No
Name
AN-46793
Role
alias
Source
TCMBank
Preferred
No
Name
AX8111770
Role
alias
Source
TCMBank
Preferred
No
Name
C-52800
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:197456
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:197456
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK2F7935
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID20133940
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID20133940
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70211449
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70211449
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70211449
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0727226
Role
alias
Source
TCMBank
Preferred
No
Name
KS-000015NL
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-8047901126
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00046734
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00046734
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00046734
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-002-473-910
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL6225574
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6225574
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL6225574
Role
alias
Source
HERB_v2
Preferred
No
Name
ST002862
Role
alias
Source
TCMBank
Preferred
No
Name
WTWWTKPAEZQYPW-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC95911867
Role
alias
Source
TCMBank
Preferred
No
Name
heptadecan-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
heptadecan-9-ol
Role
alias
Source
TCMBank
Preferred
No
Name
heptadecan-9-ol
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

半夏BAN XIATernate Pinellia624-08-8624H0889-Hydroxy-heptadecan9-hydroxyheptadecaneABA-8144823AC1L38I5AK142132AKOS022174993AN-46793AX8111770C-52800CHEBI:197456CTK2F7935DTXCID20133940DTXSID70211449FT-0727226KS-000015NLMCULE-8047901126MFCD00046734MolPort-002-473-910SCHEMBL6225574ST002862WTWWTKPAEZQYPW-UHFFFAOYSA-NZINC95911867heptadecan-9-ol

Cross References

Trusted external identifiers retained for this final record.

Cas
624-08-8
Herb
HBIN014101
Npass
NPC189674
Tcmid
9379
Tcmsp
MOL006945
Sym Map
SMIT08482SMIT15721
Pub Chem
136435
Tcmbank
TCMBANKIN042619
Etcm Ingredient
9-Heptadecanol
Itcmdb Generated
ITX-INGREDIENT-B16373DB6C2A

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C17H36O/c1-3-5-7-9-11-13-15-17(18)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
Mol Wt
256.4739999999999
Cas Id
624-08-8
Mol Log P
5.848500000000007
Version
v1,v2
In Ch Ikey
WTWWTKPAEZQYPW-UHFFFAOYSA-N
Ob Score
14.23614.23639414.23639404
Suppress
1
Tcm Name
半夏
Tcm Name2
BAN XIA
Mol2 Path
/TCM_database/2007_3d_all/09380.mol2
Reference
660
Num Hdonors
1
Tcm Name En
Ternate Pinellia
Drug Likeness
0.387
Num Hacceptors
1
Isomeric Smiles
CCCCCCCCC(CCCCCCCC)O
Molecule Weight
256.53
Canonical Smiles
CCCCCCCCC(CCCCCCCC)O
Herb Alias Names
heptadecan-9-ol624-08-8MFCD00046734DTXSID702114499-Hydroxy-heptadecan9-hydroxyheptadecaneSCHEMBL6225574DTXCID20133940CHEBI:197456
Molecular Weight
256.280
Molecular Weight
256.47
Molecule Formula
C17H36O
Molecular Formula
C17H36O
Molecular Formula
C17H36O
Num Rotatable Bonds
14
Link Ingredient Id
8482.0
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.387