ITCMDBv1
IngredientID 16571

Delphinidin-3'-o-(2''-o-galloyl-6''-o-acetyl-beta-galactopyranoside)

C30H27O17+

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16571
Core Entity Id
21588
Source Entity Count
1
Preferred Name
Delphinidin-3'-o-(2''-o-galloyl-6''-o-acetyl-beta-galactopyranoside)
Name En
Pubchem Id
44256878
Smiles Canonical
CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
Molecular Formula
C30H27O17+
Molecular Weight
659.5290
Inchikey
QUZHAQRUXCOSEQ-TWHGIFLJSA-O
Inchi
InChI=1S/C30H26O17/c1-10(31)43-9-22-25(40)26(41)28(47-29(42)12-4-18(36)24(39)19(37)5-12)30(46-22)45-21-8-14-15(33)6-13(32)7-20(14)44-27(21)11-2-16(34)23(38)17(35)3-11/h2-8,22,25-26,28,30,40-41H,9H2,1H3,(H7-,32,33,34,35,36,37,38,39,42)/p+1/t22?,25-,26-,28?,30+/m0/s1
Isomeric Smiles
CC(=O)OCC1[C@@H]([C@@H](C([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
1.6399
Num H Donors
10
Num H Acceptors
16
Num Rotatable Bonds
7
Drug Likeness
0.0770
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Delphinidin-3'-o-(2''-o-galloyl-6''-o-acetyl-beta-galactopyranoside)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delphinidin-3'-o-(2''-o-galloyl-6''-o-acetyl-beta-galactopyranoside)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delphinidin 3-O-(2''-O-galloyl-6''-O-acetyl-beta-galactopyranoside)
Role
alias
Source
HERB_v2
Preferred
No
Name
Delphinidin 3-O-(2''-O-galloyl-6''-O-acetyl-beta-galactopyranoside)
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12010273
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12010273
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Delphinidin 3-O-(2''-O-galloyl-6''-O-acetyl-beta-galactopyranoside)LMPK12010273

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN023148
Tcmid
5022
Pub Chem
44256878

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H26O17/c1-10(31)43-9-22-25(40)26(41)28(47-29(42)12-4-18(36)24(39)19(37)5-12)30(46-22)45-21-8-14-15(33)6-13(32)7-20(14)44-27(21)11-2-16(34)23(38)17(35)3-11/h2-8,22,25-26,28,30,40-41H,9H2,1H3,(H7-,32,33,34,35,36,37,38,39,42)/p+1/t22?,25-,26-,28?,30+/m0/s1
Mol Wt
659.5290000000005
Mol Log P
1.639900000000003
In Ch Ikey
QUZHAQRUXCOSEQ-TWHGIFLJSA-O
Num Hdonors
10
Drug Likeness
0.077
Num Hacceptors
16
Isomeric Smiles
CC(=O)OCC1[C@@H]([C@@H](C([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
Canonical Smiles
CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
Herb Alias Names
Delphinidin 3-O-(2''-O-galloyl-6''-O-acetyl-beta-galactopyranoside)LMPK12010273
Molecular Formula
C30H27O17+
Num Rotatable Bonds
7