IngredientID 28065

N-triacontanol

C30H62O

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Herb: 12Ingredient: 1Links: 12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 28065
Core Entity Id: 34381
Source Entity Count: 1
Preferred Name: N-triacontanol
Name En
Pubchem Id: 68972
Smiles Canonical: O([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])( [H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Molecular Formula: C30H62O
Molecular Weight: 438.8250
Inchikey: REZQBEBOWJAQKS-UHFFFAOYSA-N
Inchi: InChI=1S/C30H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h31H,2-30H2,1H3
Isomeric Smiles: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
Cas Id: 593-50-0
Ob Score: 10.4600
Mol Logp: 10.9214
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 28
Drug Likeness: 0.1200
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

N-Triacontanol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

N-triacontanol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

N-triacontanol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

n-Triacontanol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

麻黄(草麻黄); 小乔木紫金牛; 杜仲; 肉苁蓉; 野芥; 苦蒿; 三消草

Role

TCM_name

Source

TCMBank

Preferred

Name

MA HUANG; XIAO QIAO MU ZI JIN NIU; DU ZHONG; ROU CONG RONG; YE JIE; KU HAO; SAN XIAO CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Ephedra; Small-tree Ardisia*; Eucommia; Desertliving Cistanche; Wild Cabbage ; BIin Conyza; White Clover

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1-Hydroxytriacontane

Role

alias

Source

HERB_v2

Preferred

Name

1-Hydroxytriacontane

Role

alias

Source

itcmdb_public

Preferred

Name

1-Triacontanol

Role

alias

Source

itcmdb_public

Preferred

Name

1-Triacontanol

Role

alias

Source

HERB_v2

Preferred

Name

593-50-0

Role

alias

Source

itcmdb_public

Preferred

Name

593-50-0

Role

alias

Source

HERB_v2

Preferred

Name

Melissyl alcohol

Role

alias

Source

HERB_v2

Preferred

Name

Melissyl alcohol

Role

alias

Source

itcmdb_public

Preferred

Name

Myricyl alcohol

Role

alias

Source

itcmdb_public

Preferred

Name

Myricyl alcohol

Role

alias

Source

HERB_v2

Preferred

Name

Triacontan-1-ol

Role

alias

Source

HERB_v2

Preferred

Name

Triacontan-1-ol

Role

alias

Source

itcmdb_public

Preferred

Name

Triacontanol

Role

alias

Source

HERB_v2

Preferred

Name

Triacontanol

Role

alias

Source

itcmdb_public

Preferred

Name

Triacontanol-1

Role

alias

Source

itcmdb_public

Preferred

Name

Triacontanol-1

Role

alias

Source

HERB_v2

Preferred

Name

Triacontyl alcohol

Role

alias

Source

HERB_v2

Preferred

Name

Triacontyl alcohol

Role

alias

Source

itcmdb_public

Preferred

Name

triacontanol

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

麻黄(草麻黄); 小乔木紫金牛; 杜仲; 肉苁蓉; 野芥; 苦蒿; 三消草MA HUANG; XIAO QIAO MU ZI JIN NIU; DU ZHONG; ROU CONG RONG; YE JIE; KU HAO; SAN XIAO CAOChinese Ephedra; Small-tree Ardisia*; Eucommia; Desertliving Cistanche; Wild Cabbage ; BIin Conyza; White Clover1-Hydroxytriacontane1-Triacontanol593-50-0Melissyl alcoholMyricyl alcoholTriacontan-1-olTriacontanolTriacontanol-1Triacontyl alcohol

Cross References

Trusted external identifiers retained for this final record.

Cas

178823-24-0593-50-0

Herb

HBIN037557HBIN037558HBIN046897

Npass

NPC34125

Tcmid

215252417239636

Tcmsp

MOL000769MOL000983

Sym Map

SMIT00075SMIT03469SMIT17973

Tcm Id

2081324130

Pub Chem

68972

Tcmbank

TCMBANKIN052814TCMBANKIN061151

Itcmdb Generated

ITX-INGREDIENT-F47D0A973BFF

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h31H,2-30H2,1H3

Mol Wt

438.8250000000004

Cas Id

593-50-0178823-24-0

Smiles

O([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])( [H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

Mol Log P

10.92139999999999

Version

v1,v2

In Ch Ikey

REZQBEBOWJAQKS-UHFFFAOYSA-N

Ob Score

10.4599594310.45995943;11.19231694

Suppress

Tcm Name

麻黄(草麻黄); 小乔木紫金牛; 杜仲; 肉苁蓉; 野芥; 苦蒿; 三消草

Tcm Name2

MA HUANG; XIAO QIAO MU ZI JIN NIU; DU ZHONG; ROU CONG RONG; YE JIE; KU HAO; SAN XIAO CAO

Mol2 Path

/TCM_database/2003_3d_all/8498.mol2

Reference

2, 529, 614, 658, 660, 4769

Num Hdonors

Tcm Name En

Chinese Ephedra; Small-tree Ardisia*; Eucommia; Desertliving Cistanche; Wild Cabbage ; BIin Conyza; White Clover

Drug Likeness

0.12

Num Hacceptors

Isomeric Smiles

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

Molecule Weight

438.92

Canonical Smiles

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

Herb Alias Names

1-TriacontanolTriacontan-1-olTriacontanol593-50-0Melissyl alcoholMyricyl alcoholTriacontyl alcoholTriacontanol-11-Hydroxytriacontane

Molecular Weight

438.81

Molecule Formula

C30H62O

Molecular Formula

C30H62O

Molecular Formula

C30H62O

Num Rotatable Bonds

Link Ingredient Id

3469.0