ITCMDBv1
IngredientID 38241

1,3,5-trihydroxy-2-hexadecanoylamino-(6e,9 e)-heptacosdiene-1-o-glucopyranoside

C48H91NO9

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38241
Core Entity Id
63041
Source Entity Count
1
Preferred Name
1,3,5-trihydroxy-2-hexadecanoylamino-(6e,9 e)-heptacosdiene-1-o-glucopyranoside
Name En
Pubchem Id
11814802
Smiles Canonical
CCCCCCCCCCCCCCCCCC=CCC=CC(CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCC)O)O
Molecular Formula
C48H91NO9
Molecular Weight
826.2540
Inchikey
HZVBMWDBPDFSPH-KSOKROKYSA-N
Inchi
InChI=1S/C48H91NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-40(51)37-42(52)41(39-57-48-47(56)46(55)45(54)43(38-50)58-48)49-44(53)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h27,29,33,35,40-43,45-48,50-52,54-56H,3-26,28,30-32,34,36-39H2,1-2H3,(H,49,53)/b29-27+,35-33+/t40?,41?,42?,43-,45-,46+,47-,48-/m1/s1
Isomeric Smiles
CCCCCCCCCCCCCCCCC/C=C/C/C=C/C(CC(C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCC)O)O
Cas Id
Ob Score
Mol Logp
9.2548
Num H Donors
7
Num H Acceptors
9
Num Rotatable Bonds
40
Drug Likeness
0.0240
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
1,3,5-trihydroxy-2-hexadecanoylamino-(6e,9 e)-heptacosdiene-1-o-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3,5-trihydroxy-2-hexadecanoylamino-(6e,9 e)-heptacosdiene-1-o-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3,5-trihydroxy-2-hexadecanoylamino-(6e,9 e)-heptacosdiene-1-o-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001064
Tcmid
21726
Pub Chem
11814802
Tcmbank
TCMBANKIN010236

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C48H91NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-40(51)37-42(52)41(39-57-48-47(56)46(55)45(54)43(38-50)58-48)49-44(53)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h27,29,33,35,40-43,45-48,50-52,54-56H,3-26,28,30-32,34,36-39H2,1-2H3,(H,49,53)/b29-27+,35-33+/t40?,41?,42?,43-,45-,46+,47-,48-/m1/s1
Mol Wt
826.2539999999995
Smiles
CCCCCCCCCCCCCCCCCC=CCC=CC(CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCC)O)O
Mol Log P
9.254800000000005
In Ch Ikey
HZVBMWDBPDFSPH-KSOKROKYSA-N
Num Hdonors
7
Drug Likeness
0.024
Num Hacceptors
9
Isomeric Smiles
CCCCCCCCCCCCCCCCC/C=C/C/C=C/C(CC(C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCC)O)O
Canonical Smiles
CCCCCCCCCCCCCCCCCC=CCC=CC(CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCC)O)O
Molecular Formula
C48H91NO9
Molecular Formula
C48H91NO9
Num Rotatable Bonds
40