NP-MRD: Showing NP-Card for malvidin 3-O-(6-O-(4-O-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranosid+ (NP0031237)

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Record Information

Version

2.0

Created at

2021-06-19 22:22:43 UTC

Updated at

2021-06-29 23:59:41 UTC

NP-MRD ID

NP0031237

Secondary Accession Numbers

None

Natural Product Identification

Common Name

malvidin 3-O-(6-O-(4-O-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranosid+

Provided By

JEOL Database JEOL Logo

Description

malvidin 3-O-(6-O-(4-O-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranosid+ is found in Oxalis triangularis. malvidin 3-O-(6-O-(4-O-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranosid+ was first documented in 2005 (Fossen, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100223D          

109114  0  0  0  0            999 V2000
    3.8336    7.0730    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    5.7808    0.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    5.5712   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    4.4493   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529    4.0425   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    2.8250   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098    2.1554   -2.2672 O   0  3  0  0  0  3  0  0  0  0  0  0
   -1.0238    0.7810   -2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400   -0.0112   -3.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3873   -1.3184   -3.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757   -2.0629   -4.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522   -1.8357   -2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357   -1.0400   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -1.4415    0.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -2.8381    0.6220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6723   -2.9296    1.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590   -4.2669    2.1662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0227   -4.2671    3.1694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6206   -3.7231    4.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515   -4.7756    2.7862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6708   -6.1154    3.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -4.7513    1.7182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2001   -5.1278    2.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301   -3.3635    1.0923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3929   -3.4386    0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459    0.2905   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    1.1474    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779    2.3790    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222    3.2398    1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104    2.8111    2.4659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0665    1.7714    3.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514    1.4185    4.4156 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7533    0.7808    4.4808 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8060   -0.3705    3.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457   -1.0812    3.7934 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1187   -0.2265    3.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436   -0.9526    2.8666 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4154    0.0186    2.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670   -1.5991    1.5130 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9988   -0.5914    0.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9212   -1.0127   -0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340   -2.1711   -1.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656    0.1430   -1.7557 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8258    0.9773   -1.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767    0.7391   -1.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    2.0654   -2.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -2.1118    1.5383 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2749   -3.3313    0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -2.3835    2.9685 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7513   -3.4336    3.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858    2.6406    5.3356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3844    2.3615    6.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739    3.7845    4.7966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1404    4.9714    5.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6687    5.0283    2.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0258    5.9192   -2.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    6.7157   -3.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503    6.4273   -4.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438    6.2966   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    7.3787   -2.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805    7.8680    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    7.1990   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765    7.1447    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003    3.8838    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5340   -2.9863   -4.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1628   -4.9015    1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7068    2.4654    2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9749    0.4827    5.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    1.4870    4.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945   -1.3287    4.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206   -1.7233    3.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1585    0.9031    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815    0.3878    3.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950   -0.4637    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -2.4014    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -0.2505   -2.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175    0.7526   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    2.2002   -3.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341   -1.3813    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455   -3.1894   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -2.7585    2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770   -4.2089    2.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    2.9745    5.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751    1.8064    7.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428    3.5660    4.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268    4.6973    6.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    4.5820    3.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    5.7620    3.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    4.4679   -3.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158    5.4440   -5.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    6.5015   -4.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    7.1770   -5.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    7.7137   -3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0
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 18 19  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 12  2  0  0  0  0
 32 51  1  0  0  0  0
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  8  9  2  0  0  0  0
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 53 55  1  0  0  0  0
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  8 26  1  0  0  0  0
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 51 52  1  0  0  0  0
 27 28  2  0  0  0  0
 28  6  1  0  0  0  0
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  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 35 34  1  0  0  0  0
  6  5  1  0  0  0  0
 39 47  1  0  0  0  0
  5  4  1  0  0  0  0
 47 49  1  0  0  0  0
  4  3  2  0  0  0  0
 49 35  1  0  0  0  0
  3 61  1  0  0  0  0
 35 36  1  0  0  0  0
 61 58  2  0  0  0  0
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  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
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 46 94  1  0  0  0  0
M  CHG  1   7   1
M  END

     RDKit          3D

109114  0  0  0  0  0  0  0  0999 V2000
    3.8336    7.0730    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    5.7808    0.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    5.5712   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    4.4493   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529    4.0425   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    2.8250   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098    2.1554   -2.2672 O   0  0  0  0  0  3  0  0  0  0  0  0
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   -1.3873   -1.3184   -3.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6206   -3.7231    4.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515   -4.7756    2.7862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6708   -6.1154    3.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -4.7513    1.7182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2001   -5.1278    2.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301   -3.3635    1.0923 C   0  0  1  0  0  0  0  0  0  0  0  0
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 33 84  1  0
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 43 92  1  0
 43 93  1  0
 46 94  1  0
M  CHG  1   7   1
M  END


  Mrv1652306202100223D          

109114  0  0  0  0            999 V2000
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M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0031237

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C(=O)O[C@]1([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[C@]2([H])O[C@@]([H])(OC3=C([H])C4=C(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])=C(O[H])C([H])=C4[O+]=C3C3=C([H])C(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C3[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])O[C@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H46O24/c1-12-34(62-24(43)9-23(41)42)30(49)33(52)36(56-12)55-11-22-27(46)29(48)32(51)38(61-22)59-20-8-15-16(57-35(20)13-4-18(53-2)25(44)19(5-13)54-3)6-14(40)7-17(15)58-37-31(50)28(47)26(45)21(10-39)60-37/h4-8,12,21-22,26-34,36-39,45-52H,9-11H2,1-3H3,(H2-,40,41,42,44)/p+1/t12-,21-,22+,26-,27-,28+,29+,30+,31-,32-,33-,34+,36-,37-,38-/m1/s1

> <INCHI_KEY>
HVQCUCVOZXRGOG-VVOSAXAISA-O

> <FORMULA>
C38H47O24

> <MOLECULAR_WEIGHT>
887.769

> <EXACT_MASS>
887.245178814

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
84.22947708968081

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-3.2398999999999996

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.642459488613489

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5872154636028886

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678957597563917

> <JCHEM_POLAR_SURFACE_AREA>
373.11000000000007

> <JCHEM_REFRACTIVITY>
205.7126000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109114  0  0  0  0  0  0  0  0999 V2000
    3.8336    7.0730    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    5.7808    0.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4796    4.4493   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529    4.0425   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    2.8250   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9400   -0.0112   -3.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0357   -1.0400   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0656    0.1430   -1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258    0.9773   -1.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767    0.7391   -1.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    2.0654   -2.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -2.1118    1.5383 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2749   -3.3313    0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -2.3835    2.9685 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7513   -3.4336    3.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858    2.6406    5.3356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3844    2.3615    6.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739    3.7845    4.7966 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2466    4.7956   -2.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258    5.9192   -2.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    6.7157   -3.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0438    6.2966   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    7.3787   -2.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2746   -0.2505   -2.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175    0.7526   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    2.2002   -3.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341   -1.3813    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455   -3.1894   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -2.7585    2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770   -4.2089    2.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    2.9745    5.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751    1.8064    7.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428    3.5660    4.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268    4.6973    6.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    4.5820    3.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    5.7620    3.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    4.4679   -3.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158    5.4440   -5.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    6.5015   -4.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    7.1770   -5.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    7.7137   -3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 24 25  1  0
 18 19  1  0
 30 31  1  0
 31 32  1  0
 10 12  2  0
 32 51  1  0
 12 13  1  0
 13 26  2  0
 51 53  1  0
  8  9  2  0
  9 10  1  0
 53 55  1  0
 55 30  1  0
  8 26  1  0
 26 27  1  0
 51 52  1  0
 27 28  2  0
 28  6  1  0
  6  7  2  0
  7  8  1  0
 10 11  1  0
 13 14  1  0
 35 34  1  0
  6  5  1  0
 39 47  1  0
  5  4  1  0
 47 49  1  0
  4  3  2  0
 49 35  1  0
  3 61  1  0
 35 36  1  0
 61 58  2  0
 36 37  1  0
 58 57  1  0
 57  5  2  0
 37 39  1  0
 58 59  1  0
 47 48  1  0
 61 62  1  0
  3  2  1  0
  2  1  1  0
 15 24  1  0
 59 60  1  0
 28 29  1  0
 24 22  1  0
 32 33  1  0
 33 34  1  0
 22 20  1  0
 40 41  1  0
 20 17  1  0
 41 43  1  0
 17 16  1  0
 43 44  1  0
 16 15  1  0
 44 46  1  0
 41 42  2  0
 20 21  1  0
 44 45  2  0
 39 40  1  0
 37 38  1  0
 49 50  1  0
 53 54  1  0
 55 56  1  0
 30 29  1  0
 17 18  1  0
 15 14  1  0
 48 96  1  0
 50 98  1  0
 39 91  1  6
 35 86  1  1
 38 88  1  0
 38 89  1  0
 38 90  1  0
 37 87  1  1
 49 97  1  6
 47 95  1  6
 30 82  1  6
 51 99  1  1
 52100  1  0
 56104  1  0
 55103  1  1
 32 83  1  1
 54102  1  0
 53101  1  6
 15 70  1  6
 20 75  1  1
 21 76  1  0
 22 77  1  6
 23 78  1  0
 24 79  1  1
 25 80  1  0
 18 72  1  0
 18 73  1  0
 17 71  1  6
 19 74  1  0
 12 69  1  0
  9 67  1  0
 27 81  1  0
 11 68  1  0
  4 66  1  0
 57105  1  0
 62109  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
 60106  1  0
 60107  1  0
 60108  1  0
 33 84  1  0
 33 85  1  0
 43 92  1  0
 43 93  1  0
 46 94  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.834   7.073   0.317  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.241   5.781   0.262  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.276   5.571  -0.685  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.480   4.449  -0.420  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.453   4.043  -1.290  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.337   2.825  -1.060  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.710   2.155  -2.267  0.00  0.00           O+1
HETATM    8  C   UNK     0      -1.024   0.781  -2.115  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.940  -0.011  -3.252  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.387  -1.318  -3.200  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.276  -2.063  -4.334  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.952  -1.836  -2.038  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.036  -1.040  -0.889  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.602  -1.442   0.291  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.704  -2.838   0.622  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.672  -2.930   1.679  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.859  -4.267   2.166  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.023  -4.267   3.169  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.621  -3.723   4.425  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.551  -4.776   2.786  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.671  -6.115   3.271  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.458  -4.751   1.718  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.200  -5.128   2.303  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.330  -3.364   1.092  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.393  -3.439   0.005  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.546   0.291  -0.909  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.529   1.147   0.208  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.878   2.379   0.159  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.922   3.240   1.223  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.310   2.811   2.466  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.067   1.771   3.084  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.651   1.419   4.416  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.753   0.781   4.481  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.806  -0.371   3.634  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.046  -1.081   3.793  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.119  -0.227   3.372  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.244  -0.953   2.867  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.415   0.019   2.766  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.867  -1.599   1.513  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.999  -0.591   0.471  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.921  -1.013  -0.816  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.734  -2.171  -1.162  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.066   0.143  -1.756  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.826   0.977  -1.808  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.777   0.739  -1.223  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.939   2.065  -2.601  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.405  -2.112   1.538  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.275  -3.331   0.780  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.940  -2.384   2.969  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.751  -3.434   3.522  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.786   2.641   5.336  0.00  0.00           C+0
HETATM   52  O   UNK     0      -0.384   2.361   6.677  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.074   3.785   4.797  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.140   4.971   5.576  0.00  0.00           O+0
HETATM   55  C   UNK     0      -0.279   4.085   3.343  0.00  0.00           C+0
HETATM   56  O   UNK     0       0.669   5.028   2.820  0.00  0.00           O+0
HETATM   57  C   UNK     0       0.247   4.796  -2.463  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.026   5.919  -2.743  0.00  0.00           C+0
HETATM   59  O   UNK     0       0.913   6.716  -3.856  0.00  0.00           O+0
HETATM   60  C   UNK     0      -0.150   6.427  -4.758  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.044   6.297  -1.853  0.00  0.00           C+0
HETATM   62  O   UNK     0       2.814   7.379  -2.191  0.00  0.00           O+0
HETATM   63  H   UNK     0       3.080   7.868   0.313  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.566   7.199  -0.486  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.377   7.145   1.265  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.700   3.884   0.483  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.544   0.413  -4.167  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.534  -2.986  -4.160  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.316  -2.857  -2.048  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.095  -3.409  -0.226  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.163  -4.902   1.323  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.375  -5.288   3.349  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.854  -3.664   2.788  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.434  -3.557   4.935  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.227  -4.145   3.624  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.131  -6.056   4.131  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.659  -5.501   0.942  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.385  -5.959   2.787  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.913  -2.656   1.817  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.446  -3.772   0.404  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.999   0.818   1.134  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.707   2.465   2.244  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.361   0.652   4.751  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.975   0.483   5.512  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.519   1.487   4.148  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.195  -1.329   4.852  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.521  -1.723   3.596  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.159   0.903   2.173  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.681   0.388   3.763  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.295  -0.464   2.330  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.582  -2.401   1.292  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.275  -0.251  -2.756  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.918   0.753  -1.438  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.821   2.200  -3.009  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.734  -1.381   1.069  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.745  -3.189  -0.073  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.915  -2.759   2.990  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.577  -4.209   2.947  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.831   2.974   5.370  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.075   1.806   7.086  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.143   3.566   4.899  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.027   4.697   6.509  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.257   4.582   3.300  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.691   5.762   3.468  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.525   4.468  -3.156  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.016   5.444  -5.220  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.122   6.502  -4.259  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.125   7.177  -5.554  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.449   7.714  -3.034  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    3    1                                                       
CONECT    3    4   61    2                                                  
CONECT    4    5    3   66                                                  
CONECT    5    6    4   57                                                  
CONECT    6   28    7    5                                                  
CONECT    7    6    8                                                       
CONECT    8    9   26    7                                                  
CONECT    9    8   10   67                                                  
CONECT   10   12    9   11                                                  
CONECT   11   10   68                                                       
CONECT   12   10   13   69                                                  
CONECT   13   12   26   14                                                  
CONECT   14   13   15                                                       
CONECT   15   24   16   14   70                                             
CONECT   16   17   15                                                       
CONECT   17   20   16   18   71                                             
CONECT   18   19   17   72   73                                             
CONECT   19   18   74                                                       
CONECT   20   22   17   21   75                                             
CONECT   21   20   76                                                       
CONECT   22   23   24   20   77                                             
CONECT   23   22   78                                                       
CONECT   24   25   15   22   79                                             
CONECT   25   24   80                                                       
CONECT   26   13    8   27                                                  
CONECT   27   26   28   81                                                  
CONECT   28   27    6   29                                                  
CONECT   29   28   30                                                       
CONECT   30   31   55   29   82                                             
CONECT   31   30   32                                                       
CONECT   32   31   51   33   83                                             
CONECT   33   32   34   84   85                                             
CONECT   34   35   33                                                       
CONECT   35   34   49   36   86                                             
CONECT   36   35   37                                                       
CONECT   37   36   39   38   87                                             
CONECT   38   37   88   89   90                                             
CONECT   39   47   37   40   91                                             
CONECT   40   41   39                                                       
CONECT   41   40   43   42                                                  
CONECT   42   41                                                            
CONECT   43   41   44   92   93                                             
CONECT   44   43   46   45                                                  
CONECT   45   44                                                            
CONECT   46   44   94                                                       
CONECT   47   39   49   48   95                                             
CONECT   48   47   96                                                       
CONECT   49   47   35   50   97                                             
CONECT   50   49   98                                                       
CONECT   51   32   53   52   99                                             
CONECT   52   51  100                                                       
CONECT   53   51   55   54  101                                             
CONECT   54   53  102                                                       
CONECT   55   53   30   56  103                                             
CONECT   56   55  104                                                       
CONECT   57   58    5  105                                                  
CONECT   58   61   57   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59  106  107  108                                             
CONECT   61    3   58   62                                                  
CONECT   62   61  109                                                       
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    4                                                            
CONECT   67    9                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   15                                                            
CONECT   71   17                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   25                                                            
CONECT   81   27                                                            
CONECT   82   30                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   35                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   43                                                            
CONECT   93   43                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
CONECT   96   48                                                            
CONECT   97   49                                                            
CONECT   98   50                                                            
CONECT   99   51                                                            
CONECT  100   52                                                            
CONECT  101   53                                                            
CONECT  102   54                                                            
CONECT  103   55                                                            
CONECT  104   56                                                            
CONECT  105   57                                                            
CONECT  106   60                                                            
CONECT  107   60                                                            
CONECT  108   60                                                            
CONECT  109   62                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  228    0
END

RDKit          3D

109114  0  0  0  0  0  0  0  0999 V2000
    3.8336    7.0730    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    5.7808    0.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    5.5712   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    4.4493   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529    4.0425   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    2.8250   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098    2.1554   -2.2672 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.0238    0.7810   -2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400   -0.0112   -3.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3873   -1.3184   -3.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1   7   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₇O₂₄

Average Mass

887.7690 Da

Monoisotopic Mass

887.24518 Da

IUPAC Name

3-{[(2S,3R,4S,5S,6S)-6-({[(2R,3R,4S,5R,6R)-5-[(2-carboxyacetyl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C(=O)O[C@]1([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[C@]2([H])O[C@@]([H])(OC3=C([H])C4=C(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])=C(O[H])C([H])=C4[O+]=C3C3=C([H])C(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C3[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])O[C@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C38H46O24/c1-12-34(62-24(43)9-23(41)42)30(49)33(52)36(56-12)55-11-22-27(46)29(48)32(51)38(61-22)59-20-8-15-16(57-35(20)13-4-18(53-2)25(44)19(5-13)54-3)6-14(40)7-17(15)58-37-31(50)28(47)26(45)21(10-39)60-37/h4-8,12,21-22,26-34,36-39,45-52H,9-11H2,1-3H3,(H2-,40,41,42,44)/p+1/t12-,21-,22+,26-,27-,28+,29+,30+,31-,32-,33-,34+,36-,37-,38-/m1/s1

InChI Key

HVQCUCVOZXRGOG-VVOSAXAISA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CF₃CO₂D + CD₃OD (5 : 95), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CF₃CO₂D + CD₃OD (5 : 95), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CF₃CO₂D + CD₃OD (5 : 95), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CF₃CO₂D + CD₃OD (5 : 95), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CF₃CO₂D + CD₃OD (5 : 95), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CF₃CO₂D + CD₃OD (5 : 95), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CF₃CO₂D + CD₃OD (5 : 95), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CF₃CO₂D + CD₃OD (5 : 95), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CF₃CO₂D + CD₃OD (5 : 95), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CF₃CO₂D + CD₃OD (5 : 95), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CF₃CO₂D + CD₃OD (5 : 95), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CF₃CO₂D + CD₃OD (5 : 95), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CF₃CO₂D + CD₃OD (5 : 95), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CF₃CO₂D + CD₃OD (5 : 95), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CF₃CO₂D + CD₃OD (5 : 95), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CF₃CO₂D + CD₃OD (5 : 95), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CF₃CO₂D + CD₃OD (5 : 95), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CF₃CO₂D + CD₃OD (5 : 95), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CF₃CO₂D + CD₃OD (5 : 95), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CF₃CO₂D + CD₃OD (5 : 95), 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
Oxalis triangularis	JEOL database	Fossen, T., et al, Phytochemistry 66, 1133 (2005)

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	0.23	ALOGPS
logP	-3.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	373.11 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	205.71 m³·mol⁻¹	ChemAxon
Polarizability	84.23 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

Fossen, T., et al. (2005). Fossen, T., et al, Phytochemistry 66, 1133 (2005) . Phytochem..

Showing NP-Card for malvidin 3-O-(6-O-(4-O-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranosid+ (NP0031237)

MOL for NP0031237 (malvidin 3-O-(6-O-(4-O-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranosid+)

3D MOL for NP0031237 (malvidin 3-O-(6-O-(4-O-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranosid+)

3D SDF for NP0031237 (malvidin 3-O-(6-O-(4-O-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranosid+)

3D-SDF for NP0031237 (malvidin 3-O-(6-O-(4-O-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranosid+)

PDB for NP0031237 (malvidin 3-O-(6-O-(4-O-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranosid+)

3D PDB for NP0031237 (malvidin 3-O-(6-O-(4-O-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranosid+)

SMILES for NP0031237 (malvidin 3-O-(6-O-(4-O-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranosid+)

INCHI for NP0031237 (malvidin 3-O-(6-O-(4-O-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranosid+)

Structure for NP0031237 (malvidin 3-O-(6-O-(4-O-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranosid+)

3D Structure for NP0031237 (malvidin 3-O-(6-O-(4-O-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranosid+)