ITCMDBv1
IngredientID 2721

(2s,3r,4 e,8 e)-n-hexadecanoyl-2-amino-9-meth-yl-4,8-octadecadiene-1,3-diol

C35H67NO3

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2721
Core Entity Id
6212
Source Entity Count
1
Preferred Name
(2s,3r,4 e,8 e)-n-hexadecanoyl-2-amino-9-meth-yl-4,8-octadecadiene-1,3-diol
Name En
Pubchem Id
11103602
Smiles Canonical
CCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCC=C(C)CCCCCCCCC)O
Molecular Formula
C35H67NO3
Molecular Weight
549.9250
Inchikey
KPPGVIOJIIETHZ-JUPSTNAXSA-N
Inchi
InChI=1S/C35H67NO3/c1-4-6-8-10-12-13-14-15-16-17-19-21-26-30-35(39)36-33(31-37)34(38)29-25-22-24-28-32(3)27-23-20-18-11-9-7-5-2/h25,28-29,33-34,37-38H,4-24,26-27,30-31H2,1-3H3,(H,36,39)/b29-25+,32-28+/t33-,34+/m0/s1
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CC/C=C(\C)/CCCCCCCCC)O
Cas Id
Ob Score
Mol Logp
9.7291
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
29
Drug Likeness
0.0640
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2S,3R,4E,8E)-N-Hexadecanoyl-2-amino-9-methyl-4,8-octadecadi ene-1,3-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3r,4 e,8 e)-n-hexadecanoyl-2-amino-9-meth-yl-4,8-octadecadiene-1,3-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s,3r,4 e,8 e)-n-hexadecanoyl-2-amino-9-meth-yl-4,8-octadecadiene-1,3-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
后熟扇菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HOU SHU SHAN GU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mukitake (in Japanese)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4E,8E)-N-hexadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4E,8E)-N-hexadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:226414
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:226414
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]hexadecanamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]hexadecanamide
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3R,4E,8E)-N-Hexadecanoyl-2-amino-9-methyl-4,8-octadecadi ene-1,3-diol后熟扇菇HOU SHU SHAN GUMukitake (in Japanese)(2S,3R,4E,8E)-N-hexadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diolCHEBI:226414N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]hexadecanamide

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006633
Tcmid
9486
Pub Chem
11103602
Tcmbank
TCMBANKIN011330TCMBANKIN028086
Itcmdb Generated
ITX-INGREDIENT-7F8299ECC77E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C35H67NO3/c1-4-6-8-10-12-13-14-15-16-17-19-21-26-30-35(39)36-33(31-37)34(38)29-25-22-24-28-32(3)27-23-20-18-11-9-7-5-2/h25,28-29,33-34,37-38H,4-24,26-27,30-31H2,1-3H3,(H,36,39)/b29-25+,32-28+/t33-,34+/m0/s1
Mol Wt
549.9250000000004
Smiles
CCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCC=C(C)CCCCCCCCC)O
Mol Log P
9.729099999999999
In Ch Ikey
KPPGVIOJIIETHZ-JUPSTNAXSA-N
Tcm Name
后熟扇菇
Tcm Name2
HOU SHU SHAN GU
Mol2 Path
/TCM_database/2007_3d_all/09487.mol2
Reference
4195
Num Hdonors
3
Tcm Name En
Mukitake (in Japanese)
Drug Likeness
0.064
Num Hacceptors
3
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CC/C=C(\C)/CCCCCCCCC)O
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCC=C(C)CCCCCCCCC)O
Herb Alias Names
(2S,3R,4E,8E)-N-hexadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diolCHEBI:226414N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]hexadecanamide
Molecular Weight
549.9 g/mol
Molecular Formula
C35H67NO3
Molecular Formula
C35H67NO3
Num Rotatable Bonds
29