NP-MRD: Showing NP-Card for delphinidin 3-O-beta-galactopyranoside-3',5'-di-O-beta-glucopyranoside (NP0030240)

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Record Information

Version

2.0

Created at

2021-06-19 21:38:45 UTC

Updated at

2021-06-29 23:58:05 UTC

NP-MRD ID

NP0030240

Secondary Accession Numbers

None

Natural Product Identification

Common Name

delphinidin 3-O-beta-galactopyranoside-3',5'-di-O-beta-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

delphinidin 3-O-beta-galactopyranoside-3',5'-di-O-beta-glucopyranoside is found in Cornus alba 'Sibirica'. delphinidin 3-O-beta-galactopyranoside-3',5'-di-O-beta-glucopyranoside was first documented in 2007 (Bjoroy, O., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123383D          

 96101  0  0  0  0            999 V2000
   -0.4499    1.5996    2.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    0.7863    3.2857 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7734   -0.4176    2.6238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2666   -1.2957    2.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393   -2.3781    1.3627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8152   -3.2687    0.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264   -3.0524    1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -4.0267    2.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386   -3.8979    3.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1352   -4.8451    4.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679   -5.9886    4.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3766   -4.6812    4.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1312   -3.5504    4.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3422   -3.3397    4.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6665   -2.5877    3.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4364   -2.7607    2.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0318   -1.7267    1.9855 O   0  3  0  0  0  3  0  0  0  0  0  0
   -2.8380   -1.9368    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784   -0.9040    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    0.4320    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    1.4546   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045    2.7161   -0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    3.6378    0.0472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9014    4.4328   -1.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    5.4278   -1.1487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8695    6.1194   -2.5165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0721    6.8625   -2.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912    6.4201    0.0036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0603    7.4071    0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    5.6471    1.3232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4059    6.5218    2.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271    4.5187    1.2948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0088    3.7749    2.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252    1.1530   -1.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768    2.1164   -2.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -0.1693   -1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -0.5389   -3.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221   -0.3272   -3.2443 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8964   -1.4199   -2.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246   -1.3912   -2.7333 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9156   -2.5789   -1.9491 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9308   -2.3070   -0.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120   -1.4827   -4.2122 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1303   -1.4021   -4.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.3355   -4.9810 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3555   -0.4699   -6.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543   -0.2866   -4.7546 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0466    0.9033   -5.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851   -1.1897   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694   -3.2258    2.1430 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9451   -4.1689    1.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -2.3523    2.8363 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0638   -3.1504    3.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9240   -1.7010    4.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    2.2911    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    1.3935    3.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212    0.4763    3.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470   -0.0655    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -1.9653    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -4.8925    2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -5.9057    4.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7317   -5.4420    5.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5700   -4.0788    5.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2496   -1.6979    3.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062    0.6945    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    3.1047    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    4.9264   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274    6.8112   -2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    5.3843   -3.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    6.2121   -2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500    6.9439   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619    8.0785   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    5.2461    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317    7.3056    2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433    4.9327    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845    4.4676    3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    2.9393   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.6213   -2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008   -0.4604   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   -3.4785   -2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462   -2.8013   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606   -1.6673   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -2.4404   -4.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021   -1.1824   -5.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177    0.6184   -4.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092   -1.2668   -6.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -1.1304   -5.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381    0.9521   -6.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368   -2.2096   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492   -3.8306    2.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301   -3.6662    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -1.9716    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385   -3.9545    3.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563   -0.5315    4.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -2.2765    5.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 50  1  0  0  0  0
 50 52  1  0  0  0  0
 52 54  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 54 55  1  0  0  0  0
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  2  1  1  0  0  0  0
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 38 39  1  0  0  0  0
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 21 22  1  0  0  0  0
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  3  2  1  0  0  0  0
  5  6  1  0  0  0  0
 44 85  1  0  0  0  0
 43 84  1  6  0  0  0
 38 79  1  1  0  0  0
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M  CHG  1  17   1
M  END

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
   -0.4499    1.5996    2.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    0.7863    3.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -0.4176    2.6238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2666   -1.2957    2.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393   -2.3781    1.3627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8152   -3.2687    0.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264   -3.0524    1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -4.0267    2.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386   -3.8979    3.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1352   -4.8451    4.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679   -5.9886    4.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3766   -4.6812    4.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1312   -3.5504    4.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3422   -3.3397    4.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6665   -2.5877    3.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0318   -1.7267    1.9855 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.8380   -1.9368    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784   -0.9040    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    0.4320    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    1.4546   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1303   -1.4021   -4.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.3355   -4.9810 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3555   -0.4699   -6.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543   -0.2866   -4.7546 C   0  0  2  0  0  0  0  0  0  0  0  0
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 27 71  1  0
 42 83  1  0
M  CHG  1  17   1
M  END


  Mrv1652306192123383D          

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 46 87  1  0  0  0  0
 23 67  1  1  0  0  0
 28 72  1  6  0  0  0
 29 73  1  0  0  0  0
 30 74  1  1  0  0  0
 31 75  1  0  0  0  0
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 33 77  1  0  0  0  0
 26 69  1  0  0  0  0
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 55 96  1  0  0  0  0
  5 60  1  6  0  0  0
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 51 92  1  0  0  0  0
  2 57  1  0  0  0  0
  2 58  1  0  0  0  0
  3 59  1  6  0  0  0
  1 56  1  0  0  0  0
 12 63  1  0  0  0  0
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  8 61  1  0  0  0  0
 20 66  1  0  0  0  0
 49 90  1  0  0  0  0
 14 64  1  0  0  0  0
 11 62  1  0  0  0  0
 35 78  1  0  0  0  0
 27 71  1  0  0  0  0
 42 83  1  0  0  0  0
M  CHG  1  17   1
M  END
> <DATABASE_ID>
NP0030240

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=[O+]C(=C(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])C([H])=C2C(O[H])=C1[H])C1=C([H])C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])=C(O[H])C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-1-9(2-15(20(14)39)51-32-28(47)25(44)22(41)18(7-35)54-32)30-16(5-11-12(38)3-10(37)4-13(11)49-30)52-33-29(48)26(45)23(42)19(8-36)55-33/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/p+1/t17-,18-,19-,21-,22-,23+,24+,25+,26+,27-,28-,29-,31-,32-,33-/m0/s1

> <INCHI_KEY>
QLGDRYVFMZAWDU-JHDLNPISSA-O

> <FORMULA>
C33H41O22

> <MOLECULAR_WEIGHT>
789.668

> <EXACT_MASS>
789.20839938

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
75.08673371090666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-[4-hydroxy-3,5-bis({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-5.224000000000002

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.303753215965024

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.368381516404835

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678947804525011

> <JCHEM_POLAR_SURFACE_AREA>
371.97

> <JCHEM_REFRACTIVITY>
182.52720000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-[4-hydroxy-3,5-bis({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
   -0.4499    1.5996    2.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0638   -3.1504    3.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0845    4.4676    3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 50  1  0
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  2  1  1  0
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  9  8  2  0
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 34 35  1  0
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 23 22  1  0
  3  2  1  0
  5  6  1  0
 44 85  1  0
 43 84  1  6
 38 79  1  1
 41 81  1  0
 41 82  1  0
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 47 88  1  6
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 45 86  1  1
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 23 67  1  1
 28 72  1  6
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 30 74  1  1
 31 75  1  0
 32 76  1  6
 33 77  1  0
 26 69  1  0
 26 70  1  0
 25 68  1  1
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  5 60  1  6
 54 95  1  1
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 53 94  1  0
 50 91  1  1
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  2 57  1  0
  2 58  1  0
  3 59  1  6
  1 56  1  0
 12 63  1  0
 15 65  1  0
  8 61  1  0
 20 66  1  0
 49 90  1  0
 14 64  1  0
 11 62  1  0
 35 78  1  0
 27 71  1  0
 42 83  1  0
M  CHG  1  17   1
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0      -0.450   1.600   2.247  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.098   0.786   3.286  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.773  -0.418   2.624  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.267  -1.296   2.144  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.239  -2.378   1.363  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.815  -3.269   0.894  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.026  -3.052   1.508  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.428  -4.027   2.416  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.639  -3.898   3.110  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.135  -4.845   4.029  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.468  -5.989   4.370  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.377  -4.681   4.649  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.131  -3.550   4.376  0.00  0.00           C+0
HETATM   14  O   UNK     0      -7.342  -3.340   4.957  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.667  -2.588   3.496  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.436  -2.761   2.868  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.032  -1.727   1.986  0.00  0.00           O+1
HETATM   18  C   UNK     0      -2.838  -1.937   1.231  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.578  -0.904   0.220  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.927   0.432   0.488  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.624   1.455  -0.414  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.005   2.716  -0.047  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.904   3.638   0.047  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.901   4.433  -1.152  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.862   5.428  -1.149  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.870   6.119  -2.517  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.072   6.862  -2.696  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.091   6.420   0.004  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.060   7.407   0.077  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.098   5.647   1.323  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.406   6.522   2.420  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.127   4.519   1.295  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.009   3.775   2.528  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.025   1.153  -1.637  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.777   2.116  -2.571  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.697  -0.169  -1.929  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.199  -0.539  -3.148  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.222  -0.327  -3.244  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.896  -1.420  -2.590  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.325  -1.391  -2.733  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.916  -2.579  -1.949  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.931  -2.307  -0.536  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.712  -1.483  -4.212  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.130  -1.402  -4.362  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.063  -0.336  -4.981  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.356  -0.470  -6.383  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.554  -0.287  -4.755  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.047   0.903  -5.375  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.985  -1.190  -1.021  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.269  -3.226   2.143  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.945  -4.169   1.294  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.321  -2.352   2.836  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.064  -3.150   3.771  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.682  -1.184   3.588  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.924  -1.701   4.691  0.00  0.00           O+0
HETATM   56  H   UNK     0      -1.009   2.291   2.667  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.817   1.393   3.844  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.721   0.476   3.942  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.347  -0.066   1.756  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.687  -1.965   0.454  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.783  -4.893   2.558  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.507  -5.906   4.252  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.732  -5.442   5.341  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.570  -4.079   5.551  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.250  -1.698   3.283  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.406   0.695   1.432  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.947   3.105   0.135  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.109   4.926  -1.040  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.027   6.811  -2.612  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.807   5.384  -3.326  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.798   6.212  -2.744  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.050   6.944  -0.097  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.262   8.079  -0.605  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.099   5.246   1.540  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.832   7.306   2.294  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.143   4.933   1.283  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.084   4.468   3.221  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.220   2.939  -2.282  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.511   0.621  -2.771  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.701  -0.460  -2.289  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.309  -3.478  -2.094  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.946  -2.801  -2.242  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.661  -1.667  -0.415  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.390  -2.440  -4.639  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.302  -1.182  -5.301  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.518   0.618  -4.686  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.909  -1.267  -6.725  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.072  -1.130  -5.264  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.438   0.952  -6.268  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.737  -2.210  -1.311  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.749  -3.831   2.896  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.330  -3.666   0.540  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.043  -1.972   2.105  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.338  -3.954   3.284  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.456  -0.532   4.006  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.553  -2.276   5.176  0.00  0.00           H+0
CONECT    1    2   56                                                       
CONECT    2    1    3   57   58                                             
CONECT    3   54    4    2   59                                             
CONECT    4    3    5                                                       
CONECT    5   50    4    6   60                                             
CONECT    6    7    5                                                       
CONECT    7    8   18    6                                                  
CONECT    8    9    7   61                                                  
CONECT    9   10   16    8                                                  
CONECT   10   12    9   11                                                  
CONECT   11   10   62                                                       
CONECT   12   13   10   63                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13   64                                                       
CONECT   15   16   13   65                                                  
CONECT   16   15    9   17                                                  
CONECT   17   16   18                                                       
CONECT   18    7   17   19                                                  
CONECT   19   20   49   18                                                  
CONECT   20   19   21   66                                                  
CONECT   21   20   34   22                                                  
CONECT   22   21   23                                                       
CONECT   23   32   24   22   67                                             
CONECT   24   25   23                                                       
CONECT   25   28   24   26   68                                             
CONECT   26   27   25   69   70                                             
CONECT   27   26   71                                                       
CONECT   28   30   25   29   72                                             
CONECT   29   28   73                                                       
CONECT   30   32   28   31   74                                             
CONECT   31   30   75                                                       
CONECT   32   23   30   33   76                                             
CONECT   33   32   77                                                       
CONECT   34   21   36   35                                                  
CONECT   35   34   78                                                       
CONECT   36   34   49   37                                                  
CONECT   37   36   38                                                       
CONECT   38   47   39   37   79                                             
CONECT   39   38   40                                                       
CONECT   40   39   43   41   80                                             
CONECT   41   42   40   81   82                                             
CONECT   42   41   83                                                       
CONECT   43   45   40   44   84                                             
CONECT   44   43   85                                                       
CONECT   45   46   43   47   86                                             
CONECT   46   45   87                                                       
CONECT   47   48   45   38   88                                             
CONECT   48   47   89                                                       
CONECT   49   36   19   90                                                  
CONECT   50    5   52   51   91                                             
CONECT   51   50   92                                                       
CONECT   52   50   54   53   93                                             
CONECT   53   52   94                                                       
CONECT   54   52    3   55   95                                             
CONECT   55   54   96                                                       
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    2                                                            
CONECT   59    3                                                            
CONECT   60    5                                                            
CONECT   61    8                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   20                                                            
CONECT   67   23                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   35                                                            
CONECT   79   38                                                            
CONECT   80   40                                                            
CONECT   81   41                                                            
CONECT   82   41                                                            
CONECT   83   42                                                            
CONECT   84   43                                                            
CONECT   85   44                                                            
CONECT   86   45                                                            
CONECT   87   46                                                            
CONECT   88   47                                                            
CONECT   89   48                                                            
CONECT   90   49                                                            
CONECT   91   50                                                            
CONECT   92   51                                                            
CONECT   93   52                                                            
CONECT   94   53                                                            
CONECT   95   54                                                            
CONECT   96   55                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  202    0
END

RDKit          3D

96101  0  0  0  0  0  0  0  0999 V2000
   -0.4499    1.5996    2.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    0.7863    3.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -0.4176    2.6238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2666   -1.2957    2.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393   -2.3781    1.3627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8152   -3.2687    0.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264   -3.0524    1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -4.0267    2.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386   -3.8979    3.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1352   -4.8451    4.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679   -5.9886    4.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3766   -4.6812    4.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1312   -3.5504    4.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3422   -3.3397    4.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6665   -2.5877    3.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4364   -2.7607    2.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0318   -1.7267    1.9855 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.8380   -1.9368    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784   -0.9040    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    0.4320    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    1.4546   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045    2.7161   -0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    3.6378    0.0472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9014    4.4328   -1.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    5.4278   -1.1487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8695    6.1194   -2.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721    6.8625   -2.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912    6.4201    0.0036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0603    7.4071    0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    5.6471    1.3232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4059    6.5218    2.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271    4.5187    1.2948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0088    3.7749    2.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252    1.1530   -1.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768    2.1164   -2.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -0.1693   -1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -0.5389   -3.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221   -0.3272   -3.2443 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8964   -1.4199   -2.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246   -1.3912   -2.7333 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9156   -2.5789   -1.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -2.3070   -0.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120   -1.4827   -4.2122 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1303   -1.4021   -4.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.3355   -4.9810 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3555   -0.4699   -6.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543   -0.2866   -4.7546 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0466    0.9033   -5.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851   -1.1897   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694   -3.2258    2.1430 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9451   -4.1689    1.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -2.3523    2.8363 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0638   -3.1504    3.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -1.1840    3.5876 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9240   -1.7010    4.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    2.2911    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    1.3935    3.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212    0.4763    3.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470   -0.0655    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -1.9653    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -4.8925    2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -5.9057    4.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7317   -5.4420    5.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5700   -4.0788    5.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2496   -1.6979    3.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062    0.6945    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    3.1047    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    4.9264   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274    6.8112   -2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    5.3843   -3.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    6.2121   -2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500    6.9439   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619    8.0785   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    5.2461    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317    7.3056    2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433    4.9327    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845    4.4676    3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    2.9393   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.6213   -2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008   -0.4604   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   -3.4785   -2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462   -2.8013   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606   -1.6673   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -2.4404   -4.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021   -1.1824   -5.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177    0.6184   -4.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092   -1.2668   -6.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -1.1304   -5.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381    0.9521   -6.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368   -2.2096   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492   -3.8306    2.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301   -3.6662    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -1.9716    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385   -3.9545    3.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563   -0.5315    4.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -2.2765    5.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 50  1  0
 50 52  1  0
 52 54  1  0
 54  3  1  0
  3  4  1  0
  4  5  1  0
 54 55  1  0
 52 53  1  0
 50 51  1  0
 47 48  1  0
  2  1  1  0
 23 32  1  0
 32 30  1  0
 13 12  1  0
 30 28  1  0
 12 10  2  0
 10  9  1  0
 28 25  1  0
 16 15  1  0
 15 13  2  0
 16  9  1  0
 25 24  1  0
 24 23  1  0
 28 29  1  0
 30 31  1  0
 32 33  1  0
 16 17  2  0
  9  8  2  0
  8  7  1  0
  7 18  2  0
 18 17  1  0
 45 46  1  0
 19 20  2  0
 20 21  1  0
 43 45  1  0
 21 34  2  0
 45 47  1  0
 34 36  1  0
 47 38  1  0
 36 49  2  0
 49 19  1  0
 18 19  1  0
 38 39  1  0
 13 14  1  0
 39 40  1  0
 10 11  1  0
  7  6  1  0
 40 43  1  0
 34 35  1  0
 36 37  1  0
 21 22  1  0
 26 27  1  0
 38 37  1  0
 41 42  1  0
 43 44  1  0
 40 41  1  0
 25 26  1  0
 23 22  1  0
  3  2  1  0
  5  6  1  0
 44 85  1  0
 43 84  1  6
 38 79  1  1
 41 81  1  0
 41 82  1  0
 40 80  1  1
 47 88  1  6
 48 89  1  0
 45 86  1  1
 46 87  1  0
 23 67  1  1
 28 72  1  6
 29 73  1  0
 30 74  1  1
 31 75  1  0
 32 76  1  6
 33 77  1  0
 26 69  1  0
 26 70  1  0
 25 68  1  1
 55 96  1  0
  5 60  1  6
 54 95  1  1
 52 93  1  6
 53 94  1  0
 50 91  1  1
 51 92  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  6
  1 56  1  0
 12 63  1  0
 15 65  1  0
  8 61  1  0
 20 66  1  0
 49 90  1  0
 14 64  1  0
 11 62  1  0
 35 78  1  0
 27 71  1  0
 42 83  1  0
M  CHG  1  17   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₁O₂₂

Average Mass

789.6680 Da

Monoisotopic Mass

789.20840 Da

IUPAC Name

5,7-dihydroxy-2-[4-hydroxy-3,5-bis({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=[O+]C(=C(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])C([H])=C2C(O[H])=C1[H])C1=C([H])C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])=C(O[H])C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])=C1[H]

InChI Identifier

InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-1-9(2-15(20(14)39)51-32-28(47)25(44)22(41)18(7-35)54-32)30-16(5-11-12(38)3-10(37)4-13(11)49-30)52-33-29(48)26(45)23(42)19(8-36)55-33/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/p+1/t17-,18-,19-,21-,22-,23+,24+,25+,26+,27-,28-,29-,31-,32-,33-/m0/s1

InChI Key

QLGDRYVFMZAWDU-JHDLNPISSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD-CF₃COOD (95:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD-CF₃COOD (95:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD-CF₃COOD (95:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD-CF₃COOD (95:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD-CF₃COOD (95:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD-CF₃COOD (95:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD-CF₃COOD (95:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD-CF₃COOD (95:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD-CF₃COOD (95:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD-CF₃COOD (95:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD-CF₃COOD (95:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD-CF₃COOD (95:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD-CF₃COOD (95:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD-CF₃COOD (95:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD-CF₃COOD (95:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD-CF₃COOD (95:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD-CF₃COOD (95:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD-CF₃COOD (95:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD-CF₃COOD (95:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD-CF₃COOD (95:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cornus alba 'Sibirica'	JEOL database	Bjoroy, O., et al, Phytochemistry 68, 640 (2007)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-5.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	371.97 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	182.53 m³·mol⁻¹	ChemAxon
Polarizability	75.09 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Bjoroy, O., et al. (2007). Bjoroy, O., et al, Phytochemistry 68, 640 (2007). Phytochem..

Showing NP-Card for delphinidin 3-O-beta-galactopyranoside-3',5'-di-O-beta-glucopyranoside (NP0030240)

MOL for NP0030240 (delphinidin 3-O-beta-galactopyranoside-3',5'-di-O-beta-glucopyranoside)

3D MOL for NP0030240 (delphinidin 3-O-beta-galactopyranoside-3',5'-di-O-beta-glucopyranoside)

3D SDF for NP0030240 (delphinidin 3-O-beta-galactopyranoside-3',5'-di-O-beta-glucopyranoside)

3D-SDF for NP0030240 (delphinidin 3-O-beta-galactopyranoside-3',5'-di-O-beta-glucopyranoside)

PDB for NP0030240 (delphinidin 3-O-beta-galactopyranoside-3',5'-di-O-beta-glucopyranoside)

3D PDB for NP0030240 (delphinidin 3-O-beta-galactopyranoside-3',5'-di-O-beta-glucopyranoside)

SMILES for NP0030240 (delphinidin 3-O-beta-galactopyranoside-3',5'-di-O-beta-glucopyranoside)

INCHI for NP0030240 (delphinidin 3-O-beta-galactopyranoside-3',5'-di-O-beta-glucopyranoside)

Structure for NP0030240 (delphinidin 3-O-beta-galactopyranoside-3',5'-di-O-beta-glucopyranoside)

3D Structure for NP0030240 (delphinidin 3-O-beta-galactopyranoside-3',5'-di-O-beta-glucopyranoside)