NP-MRD: Showing NP-Card for cyanidin 3-O-(3''-O-glucosyl-6''-O-methylmalonyl-beta-glucopyranoside) (NP0030987)

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Record Information

Version

1.0

Created at

2021-06-19 22:11:57 UTC

Updated at

2021-06-29 23:59:18 UTC

NP-MRD ID

NP0030987

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cyanidin 3-O-(3''-O-glucosyl-6''-O-methylmalonyl-beta-glucopyranoside)

Provided By

JEOL Database JEOL Logo

Description

cyanidin 3-O-(3''-O-glucosyl-6''-O-methylmalonyl-beta-glucopyranoside) is found in Allium cepa. It was first documented in 2003 (Fossen, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100113D          

 85 89  0  0  0  0            999 V2000
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M  CHG  1  24   1
M  END

     RDKit          3D

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   -0.3732    2.1598    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    2.2827   -2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    1.5293   -4.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    0.6943   -3.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    0.4693    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433   -0.4240    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866   -2.5237    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -1.9740   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046   -0.8052   -2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213   -0.6711   -4.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941   -0.6336   -4.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    0.0098   -6.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    1.9858   -5.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608    2.3897   -4.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655    2.2733   -6.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1133    0.7271   -4.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320    2.7722   -3.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183    2.2422   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011    1.2066   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302   -0.6718   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321   -1.4916   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
 49 50  1  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
 40 43  1  0
 20 19  1  0
  6  5  1  0
 19 17  2  0
 17 16  1  0
 43 45  1  0
 23 22  1  0
 22 20  2  0
 23 16  1  0
  5  3  1  0
 45 47  1  0
  3  2  1  0
 47 38  1  0
 43 44  1  0
 23 24  2  0
 16 15  2  0
 15 14  1  0
 14 25  2  0
 25 24  1  0
 25 26  1  0
 40 41  1  0
 26 27  2  0
 27 28  1  0
 41 42  1  0
 28 29  2  0
 29 31  1  0
 38 39  1  0
 31 33  2  0
 33 26  1  0
 39 40  1  0
 31 32  1  0
 12 11  1  0
 29 30  1  0
 11 10  1  0
 20 21  1  0
 10 49  1  0
 17 18  1  0
 14 13  1  0
 49 36  1  0
  6  7  2  0
 36 34  1  0
  3  4  2  0
 34 12  1  0
  2  1  1  0
 45 46  1  0
 47 48  1  0
 38 37  1  0
 36 37  1  0
 34 35  1  0
 12 13  1  0
 42 77  1  0
 38 73  1  6
 43 78  1  1
 44 79  1  0
 48 83  1  0
 47 82  1  1
 40 74  1  6
 41 75  1  0
 41 76  1  0
 46 81  1  0
 45 80  1  6
  5 54  1  0
  5 55  1  0
 12 59  1  1
 49 84  1  6
 50 85  1  0
 35 71  1  0
 34 70  1  6
 10 58  1  1
  9 56  1  0
  9 57  1  0
 36 72  1  6
 19 62  1  0
 22 64  1  0
 15 60  1  0
 27 65  1  0
 28 66  1  0
 33 69  1  0
 32 68  1  0
 30 67  1  0
 21 63  1  0
 18 61  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
M  CHG  1  24   1
M  END


  Mrv1652306202100113D          

 85 89  0  0  0  0            999 V2000
    5.1537   -3.1308    5.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227   -3.7304    4.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016   -3.0379    4.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209   -2.0040    4.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1295   -3.7671    2.8499 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4764   -2.8717    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -1.6533    1.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548   -3.6255    0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668   -2.8973   -0.0775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3462   -2.4846    0.3795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2324   -1.8242    1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -0.9484    2.0166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8856    0.4295    1.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    0.7177    2.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    0.6445    3.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.7866    4.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859    0.6083    6.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    0.3172    6.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    0.7206    6.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    1.0184    5.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689    1.1455    6.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    1.2136    4.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    1.0946    3.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    1.4610    2.5612 O   0  3  0  0  0  3  0  0  0  0  0  0
    1.4484    1.0899    1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782    1.2557    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587    1.8008   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.8804   -1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    1.4303   -2.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483    1.4318   -3.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    0.9478   -1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646    0.5209   -2.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    0.8668   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253   -1.2026    1.2720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1682   -2.4574    1.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539   -1.2327   -0.2590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8358    0.0650   -0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065    0.0861   -2.1491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0356    0.1220   -2.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445    0.2201   -4.3749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0311    0.1774   -5.1771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2786    1.3906   -5.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490    1.4939   -4.6704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4903    1.5651   -6.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185    1.5117   -3.8221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0996    2.7551   -4.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607    1.3541   -2.3484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2738    1.2912   -1.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -1.5882   -0.6689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0169   -2.2163   -1.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838   -3.0691    6.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663   -3.7642    6.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591   -2.1390    5.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838   -4.2422    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -4.5295    3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592   -2.0271   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077   -3.5618   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -3.4036    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887   -1.1331    3.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    0.4127    4.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609    0.1556    7.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    0.5753    7.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987    1.0312    7.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645    1.4759    4.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732    2.1598    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    2.2827   -2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    1.5293   -4.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    0.6943   -3.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    0.4693    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433   -0.4240    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866   -2.5237    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -1.9740   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046   -0.8052   -2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213   -0.6711   -4.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941   -0.6336   -4.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    0.0098   -6.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    1.9858   -5.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608    2.3897   -4.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655    2.2733   -6.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1133    0.7271   -4.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320    2.7722   -3.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183    2.2422   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011    1.2066   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302   -0.6718   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321   -1.4916   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
 49 50  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  6  1  0  0  0  0
 40 43  1  0  0  0  0
 20 19  1  0  0  0  0
  6  5  1  0  0  0  0
 19 17  2  0  0  0  0
 17 16  1  0  0  0  0
 43 45  1  0  0  0  0
 23 22  1  0  0  0  0
 22 20  2  0  0  0  0
 23 16  1  0  0  0  0
  5  3  1  0  0  0  0
 45 47  1  0  0  0  0
  3  2  1  0  0  0  0
 47 38  1  0  0  0  0
 43 44  1  0  0  0  0
 23 24  2  0  0  0  0
 16 15  2  0  0  0  0
 15 14  1  0  0  0  0
 14 25  2  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 40 41  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 41 42  1  0  0  0  0
 28 29  2  0  0  0  0
 29 31  1  0  0  0  0
 38 39  1  0  0  0  0
 31 33  2  0  0  0  0
 33 26  1  0  0  0  0
 39 40  1  0  0  0  0
 31 32  1  0  0  0  0
 12 11  1  0  0  0  0
 29 30  1  0  0  0  0
 11 10  1  0  0  0  0
 20 21  1  0  0  0  0
 10 49  1  0  0  0  0
 17 18  1  0  0  0  0
 14 13  1  0  0  0  0
 49 36  1  0  0  0  0
  6  7  2  0  0  0  0
 36 34  1  0  0  0  0
  3  4  2  0  0  0  0
 34 12  1  0  0  0  0
  2  1  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
 38 37  1  0  0  0  0
 36 37  1  0  0  0  0
 34 35  1  0  0  0  0
 12 13  1  0  0  0  0
 42 77  1  0  0  0  0
 38 73  1  6  0  0  0
 43 78  1  1  0  0  0
 44 79  1  0  0  0  0
 48 83  1  0  0  0  0
 47 82  1  1  0  0  0
 40 74  1  6  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
 46 81  1  0  0  0  0
 45 80  1  6  0  0  0
  5 54  1  0  0  0  0
  5 55  1  0  0  0  0
 12 59  1  1  0  0  0
 49 84  1  6  0  0  0
 50 85  1  0  0  0  0
 35 71  1  0  0  0  0
 34 70  1  6  0  0  0
 10 58  1  1  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
 36 72  1  6  0  0  0
 19 62  1  0  0  0  0
 22 64  1  0  0  0  0
 15 60  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 33 69  1  0  0  0  0
 32 68  1  0  0  0  0
 30 67  1  0  0  0  0
 21 63  1  0  0  0  0
 18 61  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
M  CHG  1  24   1
M  END
> <DATABASE_ID>
NP0030987

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=[O+]C(=C(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])C(=O)OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])C([H])=C2C(O[H])=C1[H])C1=C([H])C([H])=C(O[H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H34O19/c1-44-21(37)8-22(38)45-10-20-24(40)29(50-30-26(42)25(41)23(39)19(9-32)48-30)27(43)31(49-20)47-18-7-13-15(35)5-12(33)6-17(13)46-28(18)11-2-3-14(34)16(36)4-11/h2-7,19-20,23-27,29-32,39-43H,8-10H2,1H3,(H3-,33,34,35,36)/p+1/t19-,20-,23-,24-,25+,26-,27-,29+,30+,31-/m1/s1

> <INCHI_KEY>
KMLPHBZWCZYJJY-SKVAVYTJSA-O

> <FORMULA>
C31H35O19

> <MOLECULAR_WEIGHT>
711.601

> <EXACT_MASS>
711.176705327

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
67.07489844238638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
-1.4095000000000009

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.457955818029038

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388329089598618

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678621634540093

> <JCHEM_POLAR_SURFACE_AREA>
304.96

> <JCHEM_REFRACTIVITY>
168.93550000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
    5.1537   -3.1308    5.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227   -3.7304    4.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016   -3.0379    4.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209   -2.0040    4.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1295   -3.7671    2.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -2.8717    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -1.6533    1.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548   -3.6255    0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668   -2.8973   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -2.4846    0.3795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2324   -1.8242    1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -0.9484    2.0166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8856    0.4295    1.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    0.7177    2.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    0.6445    3.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.7866    4.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859    0.6083    6.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    0.3172    6.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    0.7206    6.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    1.0184    5.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689    1.1455    6.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    1.2136    4.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    1.0946    3.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    1.4610    2.5612 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.4484    1.0899    1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782    1.2557    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587    1.8008   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.8804   -1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    1.4303   -2.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483    1.4318   -3.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    0.9478   -1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646    0.5209   -2.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    0.8668   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253   -1.2026    1.2720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1682   -2.4574    1.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539   -1.2327   -0.2590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8358    0.0650   -0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065    0.0861   -2.1491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0356    0.1220   -2.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445    0.2201   -4.3749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0311    0.1774   -5.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786    1.3906   -5.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490    1.4939   -4.6704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4903    1.5651   -6.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185    1.5117   -3.8221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0996    2.7551   -4.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607    1.3541   -2.3484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2738    1.2912   -1.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -1.5882   -0.6689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0169   -2.2163   -1.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838   -3.0691    6.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663   -3.7642    6.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591   -2.1390    5.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838   -4.2422    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -4.5295    3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592   -2.0271   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077   -3.5618   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -3.4036    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887   -1.1331    3.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    0.4127    4.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609    0.1556    7.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    0.5753    7.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987    1.0312    7.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645    1.4759    4.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732    2.1598    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    2.2827   -2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    1.5293   -4.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    0.6943   -3.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    0.4693    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433   -0.4240    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866   -2.5237    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -1.9740   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046   -0.8052   -2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213   -0.6711   -4.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941   -0.6336   -4.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    0.0098   -6.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    1.9858   -5.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608    2.3897   -4.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655    2.2733   -6.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1133    0.7271   -4.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320    2.7722   -3.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183    2.2422   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011    1.2066   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302   -0.6718   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321   -1.4916   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
 49 50  1  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
 40 43  1  0
 20 19  1  0
  6  5  1  0
 19 17  2  0
 17 16  1  0
 43 45  1  0
 23 22  1  0
 22 20  2  0
 23 16  1  0
  5  3  1  0
 45 47  1  0
  3  2  1  0
 47 38  1  0
 43 44  1  0
 23 24  2  0
 16 15  2  0
 15 14  1  0
 14 25  2  0
 25 24  1  0
 25 26  1  0
 40 41  1  0
 26 27  2  0
 27 28  1  0
 41 42  1  0
 28 29  2  0
 29 31  1  0
 38 39  1  0
 31 33  2  0
 33 26  1  0
 39 40  1  0
 31 32  1  0
 12 11  1  0
 29 30  1  0
 11 10  1  0
 20 21  1  0
 10 49  1  0
 17 18  1  0
 14 13  1  0
 49 36  1  0
  6  7  2  0
 36 34  1  0
  3  4  2  0
 34 12  1  0
  2  1  1  0
 45 46  1  0
 47 48  1  0
 38 37  1  0
 36 37  1  0
 34 35  1  0
 12 13  1  0
 42 77  1  0
 38 73  1  6
 43 78  1  1
 44 79  1  0
 48 83  1  0
 47 82  1  1
 40 74  1  6
 41 75  1  0
 41 76  1  0
 46 81  1  0
 45 80  1  6
  5 54  1  0
  5 55  1  0
 12 59  1  1
 49 84  1  6
 50 85  1  0
 35 71  1  0
 34 70  1  6
 10 58  1  1
  9 56  1  0
  9 57  1  0
 36 72  1  6
 19 62  1  0
 22 64  1  0
 15 60  1  0
 27 65  1  0
 28 66  1  0
 33 69  1  0
 32 68  1  0
 30 67  1  0
 21 63  1  0
 18 61  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
M  CHG  1  24   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       5.154  -3.131   5.836  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.623  -3.730   4.652  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.602  -3.038   4.072  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.121  -2.004   4.521  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.130  -3.767   2.850  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.476  -2.872   1.843  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.599  -1.653   1.793  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.755  -3.626   0.961  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.067  -2.897  -0.078  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.346  -2.485   0.380  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.232  -1.824   1.647  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.295  -0.948   2.017  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.886   0.430   1.845  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.280   0.718   2.532  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.288   0.645   3.922  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.486   0.787   4.635  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.586   0.608   6.030  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.448   0.317   6.734  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.808   0.721   6.695  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.949   1.018   5.958  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.169   1.145   6.550  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.882   1.214   4.585  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.660   1.095   3.930  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.623   1.461   2.561  0.00  0.00           O+1
HETATM   25  C   UNK     0       1.448   1.090   1.836  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.578   1.256   0.381  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.559   1.801  -0.430  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.700   1.880  -1.821  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.870   1.430  -2.412  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.048   1.432  -3.764  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.907   0.948  -1.625  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.065   0.521  -2.206  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.776   0.867  -0.245  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.625  -1.203   1.272  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.168  -2.457   1.715  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.454  -1.233  -0.259  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.836   0.065  -0.761  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.207   0.086  -2.149  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.036   0.122  -2.967  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.345   0.220  -4.375  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.031   0.177  -5.177  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.279   1.391  -5.040  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.149   1.494  -4.670  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.490   1.565  -6.054  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.418   1.512  -3.822  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.100   2.755  -4.040  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.061   1.354  -2.348  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.274   1.291  -1.584  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.014  -1.588  -0.669  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.017  -2.216  -1.950  0.00  0.00           O+0
HETATM   51  H   UNK     0       4.384  -3.069   6.611  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.966  -3.764   6.202  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.559  -2.139   5.612  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.984  -4.242   2.356  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.416  -4.529   3.179  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.659  -2.027  -0.382  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.008  -3.562  -0.946  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.925  -3.404   0.535  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.489  -1.133   3.080  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.628   0.413   4.464  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.661   0.156   7.671  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.870   0.575   7.770  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.099   1.031   7.514  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.765   1.476   4.012  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.373   2.160   0.005  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.108   2.283  -2.426  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.169   1.529  -4.199  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.942   0.694  -3.163  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.605   0.469   0.339  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.343  -0.424   1.558  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.087  -2.524   1.395  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.150  -1.974  -0.673  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.805  -0.805  -2.379  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.921  -0.671  -4.656  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.394  -0.634  -4.810  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.221   0.010  -6.243  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.617   1.986  -5.742  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.561   2.390  -4.436  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.165   2.273  -6.122  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.113   0.727  -4.146  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.832   2.772  -3.390  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.518   2.242  -2.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.001   1.207  -0.651  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.430  -0.672  -0.770  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.132  -1.492  -2.599  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   54   55                                             
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9    6                                                       
CONECT    9   10    8   56   57                                             
CONECT   10    9   11   49   58                                             
CONECT   11   12   10                                                       
CONECT   12   11   34   13   59                                             
CONECT   13   14   12                                                       
CONECT   14   15   25   13                                                  
CONECT   15   16   14   60                                                  
CONECT   16   17   23   15                                                  
CONECT   17   19   16   18                                                  
CONECT   18   17   61                                                       
CONECT   19   20   17   62                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20   63                                                       
CONECT   22   23   20   64                                                  
CONECT   23   22   16   24                                                  
CONECT   24   23   25                                                       
CONECT   25   14   24   26                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   65                                                  
CONECT   28   27   29   66                                                  
CONECT   29   28   31   30                                                  
CONECT   30   29   67                                                       
CONECT   31   29   33   32                                                  
CONECT   32   31   68                                                       
CONECT   33   31   26   69                                                  
CONECT   34   36   12   35   70                                             
CONECT   35   34   71                                                       
CONECT   36   49   34   37   72                                             
CONECT   37   38   36                                                       
CONECT   38   47   39   37   73                                             
CONECT   39   38   40                                                       
CONECT   40   43   41   39   74                                             
CONECT   41   40   42   75   76                                             
CONECT   42   41   77                                                       
CONECT   43   40   45   44   78                                             
CONECT   44   43   79                                                       
CONECT   45   43   47   46   80                                             
CONECT   46   45   81                                                       
CONECT   47   45   38   48   82                                             
CONECT   48   47   83                                                       
CONECT   49   50   10   36   84                                             
CONECT   50   49   85                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   12                                                            
CONECT   60   15                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   30                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   38                                                            
CONECT   74   40                                                            
CONECT   75   41                                                            
CONECT   76   41                                                            
CONECT   77   42                                                            
CONECT   78   43                                                            
CONECT   79   44                                                            
CONECT   80   45                                                            
CONECT   81   46                                                            
CONECT   82   47                                                            
CONECT   83   48                                                            
CONECT   84   49                                                            
CONECT   85   50                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  178    0
END

RDKit          3D

85 89  0  0  0  0  0  0  0  0999 V2000
    5.1537   -3.1308    5.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227   -3.7304    4.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016   -3.0379    4.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209   -2.0040    4.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1295   -3.7671    2.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -2.8717    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -1.6533    1.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548   -3.6255    0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668   -2.8973   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -2.4846    0.3795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2324   -1.8242    1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -0.9484    2.0166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8856    0.4295    1.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    0.7177    2.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    0.6445    3.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.7866    4.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859    0.6083    6.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    0.3172    6.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    0.7206    6.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    1.0184    5.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689    1.1455    6.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    1.2136    4.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    1.0946    3.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    1.4610    2.5612 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.4484    1.0899    1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782    1.2557    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587    1.8008   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.8804   -1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    1.4303   -2.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483    1.4318   -3.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    0.9478   -1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646    0.5209   -2.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1682   -2.4574    1.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539   -1.2327   -0.2590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8358    0.0650   -0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065    0.0861   -2.1491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0356    0.1220   -2.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445    0.2201   -4.3749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0311    0.1774   -5.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786    1.3906   -5.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490    1.4939   -4.6704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4903    1.5651   -6.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185    1.5117   -3.8221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0996    2.7551   -4.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607    1.3541   -2.3484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2738    1.2912   -1.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -1.5882   -0.6689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0169   -2.2163   -1.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838   -3.0691    6.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663   -3.7642    6.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591   -2.1390    5.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838   -4.2422    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -4.5295    3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592   -2.0271   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077   -3.5618   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -3.4036    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887   -1.1331    3.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    0.4127    4.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609    0.1556    7.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    0.5753    7.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987    1.0312    7.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645    1.4759    4.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732    2.1598    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    2.2827   -2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    1.5293   -4.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    0.6943   -3.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    0.4693    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433   -0.4240    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866   -2.5237    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -1.9740   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046   -0.8052   -2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213   -0.6711   -4.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941   -0.6336   -4.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    0.0098   -6.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    1.9858   -5.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608    2.3897   -4.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655    2.2733   -6.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1133    0.7271   -4.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320    2.7722   -3.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183    2.2422   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011    1.2066   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302   -0.6718   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321   -1.4916   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
 49 50  1  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
 40 43  1  0
 20 19  1  0
  6  5  1  0
 19 17  2  0
 17 16  1  0
 43 45  1  0
 23 22  1  0
 22 20  2  0
 23 16  1  0
  5  3  1  0
 45 47  1  0
  3  2  1  0
 47 38  1  0
 43 44  1  0
 23 24  2  0
 16 15  2  0
 15 14  1  0
 14 25  2  0
 25 24  1  0
 25 26  1  0
 40 41  1  0
 26 27  2  0
 27 28  1  0
 41 42  1  0
 28 29  2  0
 29 31  1  0
 38 39  1  0
 31 33  2  0
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 39 40  1  0
 31 32  1  0
 12 11  1  0
 29 30  1  0
 11 10  1  0
 20 21  1  0
 10 49  1  0
 17 18  1  0
 14 13  1  0
 49 36  1  0
  6  7  2  0
 36 34  1  0
  3  4  2  0
 34 12  1  0
  2  1  1  0
 45 46  1  0
 47 48  1  0
 38 37  1  0
 36 37  1  0
 34 35  1  0
 12 13  1  0
 42 77  1  0
 38 73  1  6
 43 78  1  1
 44 79  1  0
 48 83  1  0
 47 82  1  1
 40 74  1  6
 41 75  1  0
 41 76  1  0
 46 81  1  0
 45 80  1  6
  5 54  1  0
  5 55  1  0
 12 59  1  1
 49 84  1  6
 50 85  1  0
 35 71  1  0
 34 70  1  6
 10 58  1  1
  9 56  1  0
  9 57  1  0
 36 72  1  6
 19 62  1  0
 22 64  1  0
 15 60  1  0
 27 65  1  0
 28 66  1  0
 33 69  1  0
 32 68  1  0
 30 67  1  0
 21 63  1  0
 18 61  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
M  CHG  1  24   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₅O₁₉

Average Mass

711.6010 Da

Monoisotopic Mass

711.17671 Da

IUPAC Name

3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-{[(3-methoxy-3-oxopropanoyl)oxy]methyl}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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])OC(=O)C([H])([H])C(=O)OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])C([H])=C2C(O[H])=C1[H])C1=C([H])C([H])=C(O[H])C(O[H])=C1[H]

InChI Identifier

InChI=1S/C31H34O19/c1-44-21(37)8-22(38)45-10-20-24(40)29(50-30-26(42)25(41)23(39)19(9-32)48-30)27(43)31(49-20)47-18-7-13-15(35)5-12(33)6-17(13)46-28(18)11-2-3-14(34)16(36)4-11/h2-7,19-20,23-27,29-32,39-43H,8-10H2,1H3,(H3-,33,34,35,36)/p+1/t19-,20-,23-,24-,25+,26-,27-,29+,30+,31-/m1/s1

InChI Key

KMLPHBZWCZYJJY-SKVAVYTJSA-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
Allium cepa	JEOL database	Fossen, T., et al, Phytochemistry 64, 1367 (2003)

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	0.54	ALOGPS
logP	-1.4	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	304.96 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	168.94 m³·mol⁻¹	ChemAxon
Polarizability	67.07 Å³	ChemAxon
Number of Rings	5	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. (2003). Fossen, T., et al, Phytochemistry 64, 1367 (2003) . Phytochem..

Showing NP-Card for cyanidin 3-O-(3''-O-glucosyl-6''-O-methylmalonyl-beta-glucopyranoside) (NP0030987)

MOL for NP0030987 (cyanidin 3-O-(3''-O-glucosyl-6''-O-methylmalonyl-beta-glucopyranoside))

3D MOL for NP0030987 (cyanidin 3-O-(3''-O-glucosyl-6''-O-methylmalonyl-beta-glucopyranoside))

3D SDF for NP0030987 (cyanidin 3-O-(3''-O-glucosyl-6''-O-methylmalonyl-beta-glucopyranoside))

3D-SDF for NP0030987 (cyanidin 3-O-(3''-O-glucosyl-6''-O-methylmalonyl-beta-glucopyranoside))

PDB for NP0030987 (cyanidin 3-O-(3''-O-glucosyl-6''-O-methylmalonyl-beta-glucopyranoside))

3D PDB for NP0030987 (cyanidin 3-O-(3''-O-glucosyl-6''-O-methylmalonyl-beta-glucopyranoside))

SMILES for NP0030987 (cyanidin 3-O-(3''-O-glucosyl-6''-O-methylmalonyl-beta-glucopyranoside))

INCHI for NP0030987 (cyanidin 3-O-(3''-O-glucosyl-6''-O-methylmalonyl-beta-glucopyranoside))

Structure for NP0030987 (cyanidin 3-O-(3''-O-glucosyl-6''-O-methylmalonyl-beta-glucopyranoside))

3D Structure for NP0030987 (cyanidin 3-O-(3''-O-glucosyl-6''-O-methylmalonyl-beta-glucopyranoside))