Np mrd loader

Showing NP-Card for Delphinidin 3-lathyroside 5-(6''-acetylglucoside) (NP0336032)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 04:25:32 UTC
Updated at2024-09-11 04:25:32 UTC
NP-MRD IDNP0336032
Secondary Accession NumbersNone
Natural Product Identification
Common NameDelphinidin 3-lathyroside 5-(6''-acetylglucoside)
DescriptionDelphinidin 3-lathyroside 5-(6''-acetylglucoside) belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Based on a literature review very few articles have been published on Delphinidin 3-lathyroside 5-(6''-acetylglucoside).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336032 (Delphinidin 3-lathyroside 5-(6''-acetylglucoside))


  Mrv2104 05262306572D          

 56 61  0  0  0  0            999 V2000
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  2  1  0  0  0  0
 15  3  2  0  0  0  0
 16  8  1  0  0  0  0
 17  4  1  0  0  0  0
 17 13  1  0  0  0  0
 18  5  2  0  0  0  0
 18 13  1  0  0  0  0
 19  6  1  0  0  0  0
 20  7  1  0  0  0  0
 21  9  1  0  0  0  0
 22 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 25  1  0  0  0  0
 27 24  1  0  0  0  0
 28 23  1  0  0  0  0
 29 26  1  0  0  0  0
 30 11  1  0  0  0  0
 30 19  2  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 31  1  0  0  0  0
 35  7  1  0  0  0  0
 36 10  2  0  0  0  0
 37 12  1  0  0  0  0
 38 14  1  0  0  0  0
 39 15  1  0  0  0  0
 40 16  1  0  0  0  0
 41 22  1  0  0  0  0
 42 23  1  0  0  0  0
 43 24  1  0  0  0  0
 44 25  1  0  0  0  0
 45 26  1  0  0  0  0
 46 27  1  0  0  0  0
 47 28  1  0  0  0  0
 48 29  1  0  0  0  0
 49  9  1  0  0  0  0
 49 10  1  0  0  0  0
 50  8  1  0  0  0  0
 50 32  1  0  0  0  0
 51 17  2  0  0  0  0
 51 30  1  0  0  0  0
 52 18  1  0  0  0  0
 52 33  1  0  0  0  0
 53 19  1  0  0  0  0
 53 34  1  0  0  0  0
 54 20  1  0  0  0  0
 54 34  1  0  0  0  0
 55 21  1  0  0  0  0
 55 33  1  0  0  0  0
 56 31  1  0  0  0  0
 56 32  1  0  0  0  0
M  CHG  1  51   1
M  END
Download

3D MOL for NP0336032 (Delphinidin 3-lathyroside 5-(6''-acetylglucoside))

Download
3D SDF for NP0336032 (Delphinidin 3-lathyroside 5-(6''-acetylglucoside))

  Mrv2104 05262306572D          

 56 61  0  0  0  0            999 V2000
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  2  1  0  0  0  0
 15  3  2  0  0  0  0
 16  8  1  0  0  0  0
 17  4  1  0  0  0  0
 17 13  1  0  0  0  0
 18  5  2  0  0  0  0
 18 13  1  0  0  0  0
 19  6  1  0  0  0  0
 20  7  1  0  0  0  0
 21  9  1  0  0  0  0
 22 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 25  1  0  0  0  0
 27 24  1  0  0  0  0
 28 23  1  0  0  0  0
 29 26  1  0  0  0  0
 30 11  1  0  0  0  0
 30 19  2  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 31  1  0  0  0  0
 35  7  1  0  0  0  0
 36 10  2  0  0  0  0
 37 12  1  0  0  0  0
 38 14  1  0  0  0  0
 39 15  1  0  0  0  0
 40 16  1  0  0  0  0
 41 22  1  0  0  0  0
 42 23  1  0  0  0  0
 43 24  1  0  0  0  0
 44 25  1  0  0  0  0
 45 26  1  0  0  0  0
 46 27  1  0  0  0  0
 47 28  1  0  0  0  0
 48 29  1  0  0  0  0
 49  9  1  0  0  0  0
 49 10  1  0  0  0  0
 50  8  1  0  0  0  0
 50 32  1  0  0  0  0
 51 17  2  0  0  0  0
 51 30  1  0  0  0  0
 52 18  1  0  0  0  0
 52 33  1  0  0  0  0
 53 19  1  0  0  0  0
 53 34  1  0  0  0  0
 54 20  1  0  0  0  0
 54 34  1  0  0  0  0
 55 21  1  0  0  0  0
 55 33  1  0  0  0  0
 56 31  1  0  0  0  0
 56 32  1  0  0  0  0
M  CHG  1  51   1
M  END
> <DATABASE_ID>
NP0336032

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C34H40O22/c1-10(36)49-9-21-25(44)26(45)29(48)33(55-21)52-18-5-12(37)4-17-13(18)6-19(30(51-17)11-2-14(38)22(41)15(39)3-11)53-34-31(27(46)24(43)20(7-35)54-34)56-32-28(47)23(42)16(40)8-50-32/h2-6,16,20-21,23-29,31-35,40,42-48H,7-9H2,1H3,(H3-,37,38,39,41)/p+1

> <INCHI_KEY>
BPKSCEYQFADAOR-UHFFFAOYNA-O

> <FORMULA>
C34H41O22

> <MOLECULAR_WEIGHT>
801.679

> <EXACT_MASS>
801.20839938

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
76.06862372426404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

> <JCHEM_LOGP>
-3.5758000000000005

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.582556093302093

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.612639696892347

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678966003213826

> <JCHEM_POLAR_SURFACE_AREA>
357.8100000000001

> <JCHEM_REFRACTIVITY>
185.98510000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336032 (Delphinidin 3-lathyroside 5-(6''-acetylglucoside))
Download
PDB for NP0336032 (Delphinidin 3-lathyroside 5-(6''-acetylglucoside))
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   52  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11   14                                                       
CONECT    3   11   15                                                       
CONECT    4   12   17                                                       
CONECT    5   12   18                                                       
CONECT    6   13   19                                                       
CONECT    7   20   35                                                       
CONECT    8   16   50                                                       
CONECT    9   21   49                                                       
CONECT   10    1   36   49                                                  
CONECT   11    2    3   30                                                  
CONECT   12    4    5   37                                                  
CONECT   13    6   17   18                                                  
CONECT   14    2   22   38                                                  
CONECT   15    3   22   39                                                  
CONECT   16    8   23   40                                                  
CONECT   17    4   13   51                                                  
CONECT   18    5   13   52                                                  
CONECT   19    6   30   53                                                  
CONECT   20    7   24   54                                                  
CONECT   21    9   25   55                                                  
CONECT   22   14   15   41                                                  
CONECT   23   16   28   42                                                  
CONECT   24   20   27   43                                                  
CONECT   25   21   26   44                                                  
CONECT   26   25   29   45                                                  
CONECT   27   24   31   46                                                  
CONECT   28   23   32   47                                                  
CONECT   29   26   33   48                                                  
CONECT   30   11   19   51                                                  
CONECT   31   27   34   56                                                  
CONECT   32   28   50   56                                                  
CONECT   33   29   52   55                                                  
CONECT   34   31   53   54                                                  
CONECT   35    7                                                            
CONECT   36   10                                                            
CONECT   37   12                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
CONECT   46   27                                                            
CONECT   47   28                                                            
CONECT   48   29                                                            
CONECT   49    9   10                                                       
CONECT   50    8   32                                                       
CONECT   51   17   30                                                       
CONECT   52   18   33                                                       
CONECT   53   19   34                                                       
CONECT   54   20   34                                                       
CONECT   55   21   33                                                       
CONECT   56   31   32                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

Download
3D PDB for NP0336032 (Delphinidin 3-lathyroside 5-(6''-acetylglucoside))
Download
SMILES for NP0336032 (Delphinidin 3-lathyroside 5-(6''-acetylglucoside))
CC(=O)OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O
Download
INCHI for NP0336032 (Delphinidin 3-lathyroside 5-(6''-acetylglucoside))
InChI=1/C34H40O22/c1-10(36)49-9-21-25(44)26(45)29(48)33(55-21)52-18-5-12(37)4-17-13(18)6-19(30(51-17)11-2-14(38)22(41)15(39)3-11)53-34-31(27(46)24(43)20(7-35)54-34)56-32-28(47)23(42)16(40)8-50-32/h2-6,16,20-21,23-29,31-35,40,42-48H,7-9H2,1H3,(H3-,37,38,39,41)/p+1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC34H41O22
Average Mass801.6790 Da
Monoisotopic Mass801.20840 Da
IUPAC Name5-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
Traditional Name5-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
CAS Registry NumberNot Available
SMILES
CC(=O)OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O
InChI Identifier
InChI=1/C34H40O22/c1-10(36)49-9-21-25(44)26(45)29(48)33(55-21)52-18-5-12(37)4-17-13(18)6-19(30(51-17)11-2-14(38)22(41)15(39)3-11)53-34-31(27(46)24(43)20(7-35)54-34)56-32-28(47)23(42)16(40)8-50-32/h2-6,16,20-21,23-29,31-35,40,42-48H,7-9H2,1H3,(H3-,37,38,39,41)/p+1
InChI KeyBPKSCEYQFADAOR-UHFFFAOYNA-O
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentAnthocyanidin-5-O-glycosides  
Alternative Parents
Substituents
  • Anthocyanidin-3-o-glycoside
    • 

  • Anthocyanidin-5-o-glycoside
    • 

  • Flavonoid-3-o-glycoside
    • 

  • Hydroxyflavonoid
    • 

  • 3'-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Anthocyanidin
    • 

  • Phenolic glycoside
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Disaccharide
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Benzenetriol
    • 

  • Pyrogallol derivative
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Oxane
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Primary alcohol
    • 

  • Organic cation
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.6ChemAxon
pKa (Strongest Acidic)6.61ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area357.81 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity185.99 m³·mol⁻¹ChemAxon
Polarizability76.07 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available