ITCMDBv1
IngredientID 2720

(2s,3r,4 e,8 e,9'z,12'z)-n-9',12'-octadecadieno-yl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol

C37H67NO3

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2720
Core Entity Id
6211
Source Entity Count
1
Preferred Name
(2s,3r,4 e,8 e,9'z,12'z)-n-9',12'-octadecadieno-yl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol
Name En
Pubchem Id
11766979
Smiles Canonical
CCCCCCCCCC(=CCCC=CC(C(CO)NC(=O)CCCCCCCC=CCC=CCCCCC)O)C
Molecular Formula
C37H67NO3
Molecular Weight
573.9470
Inchikey
FROGMNGZNQLQMS-CHVSLXALSA-N
Inchi
InChI=1S/C37H67NO3/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-28-32-37(41)38-35(33-39)36(40)31-27-24-26-30-34(3)29-25-22-20-11-9-7-5-2/h12-13,15-16,27,30-31,35-36,39-40H,4-11,14,17-26,28-29,32-33H2,1-3H3,(H,38,41)/b13-12-,16-15-,31-27+,34-30+/t35-,36+/m0/s1
Isomeric Smiles
CCCCCCCCC/C(=C/CC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)/C
Cas Id
Ob Score
Mol Logp
10.0613
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
29
Drug Likeness
0.0620
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2s,3r,4 e,8 e,9'z,12'z)-n-9',12'-octadecadieno-yl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3r,4 e,8 e,9'z,12'z)-n-9',12'-octadecadieno-yl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s,3r,4 e,8 e,9'z,12'z)-n-9',12'-octadecadieno-yl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2S,3R,4E,8E,9'Z,12'Z)-N-9',12'-octadecadienoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4E,8E,9'Z,12'Z)-N-9',12'-octadecadienoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(9Z,12Z)-N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]octadeca-9,12-dienamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9Z,12Z)-N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]octadeca-9,12-dienamide
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:204738
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:204738
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3R,4E,8E,9'Z,12'Z)-N-9',12'-octadecadienoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol(9Z,12Z)-N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]octadeca-9,12-dienamideCHEBI:204738

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006632
Tcmid
15933
Pub Chem
11766979
Tcmbank
TCMBANKIN030198

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C37H67NO3/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-28-32-37(41)38-35(33-39)36(40)31-27-24-26-30-34(3)29-25-22-20-11-9-7-5-2/h12-13,15-16,27,30-31,35-36,39-40H,4-11,14,17-26,28-29,32-33H2,1-3H3,(H,38,41)/b13-12-,16-15-,31-27+,34-30+/t35-,36+/m0/s1
Mol Wt
573.9470000000005
Smiles
CCCCCCCCCC(=CCCC=CC(C(CO)NC(=O)CCCCCCCC=CCC=CCCCCC)O)C
Mol Log P
10.0613
In Ch Ikey
FROGMNGZNQLQMS-CHVSLXALSA-N
Num Hdonors
3
Drug Likeness
0.062
Num Hacceptors
3
Isomeric Smiles
CCCCCCCCC/C(=C/CC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)/C
Canonical Smiles
CCCCCCCCCC(=CCCC=CC(C(CO)NC(=O)CCCCCCCC=CCC=CCCCCC)O)C
Herb Alias Names
(2S,3R,4E,8E,9'Z,12'Z)-N-9',12'-octadecadienoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diolCHEBI:204738(9Z,12Z)-N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]octadeca-9,12-dienamide
Molecular Formula
C37H67NO3
Molecular Formula
C37H67NO3
Num Rotatable Bonds
29