NP-MRD: Showing NP-Card for rosinidin 3-O-[6-O-(alpha-rhamnopyranosyl)-beta-galactopyranoside] (NP0025336)

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Record Information

Version

1.0

Created at

2021-06-19 17:29:04 UTC

Updated at

2021-06-29 23:50:13 UTC

NP-MRD ID

NP0025336

Secondary Accession Numbers

None

Natural Product Identification

Common Name

rosinidin 3-O-[6-O-(alpha-rhamnopyranosyl)-beta-galactopyranoside]

Provided By

JEOL Database JEOL Logo

Description

rosinidin 3-O-[6-O-(alpha-rhamnopyranosyl)-beta-galactopyranoside] is found in Catharanthus roseus. It was first documented in 2008 (Toki, K., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119293D          

 79 83  0  0  0  0            999 V2000
    1.9737    8.3020    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388    7.3139    1.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    6.0786    1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863    5.6905    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893    4.3791    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    3.9863    1.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    3.4274    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    2.0879    2.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    1.1557    2.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -0.1700    2.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854   -0.7774    1.5469 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1347   -0.5734    0.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448   -1.1710   -0.8125 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8770   -0.7965   -2.0205 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9045    0.6334   -2.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568    1.1245   -3.0902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3875    0.8293   -2.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725    1.4315   -1.4566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2088    1.0058   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    2.9593   -1.5019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8620    3.5380   -0.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    3.3433   -1.9359 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8806    4.7690   -2.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    2.6446   -3.2415 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3835    3.1803   -4.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.6915   -0.6362 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5642   -3.2867   -0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -3.0022    0.6394 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6178   -4.4160    0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -2.2796    1.8511 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9191   -2.4715    2.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    1.5827    2.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    0.7399    2.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    1.1960    3.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    0.4591    3.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -0.7368    3.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1588   -1.4318    3.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273   -1.2202    2.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   -2.4008    1.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -2.9419    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -0.4798    2.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691    2.9830    2.8076 O   0  3  0  0  0  3  0  0  0  0  0  0
    1.1931    3.8481    2.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    5.1564    1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    7.9872   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    8.5341    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818    9.2150    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    6.3923    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900    4.7344    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    1.7770    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -0.3214    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -0.7189   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -1.2392   -2.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -1.1343   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    0.6387   -4.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512    1.0269   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    1.3726   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -0.0868   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544    1.3734   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    3.4060   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333    3.5575   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    3.0827   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    5.1661   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    2.8605   -3.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804    4.1514   -4.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -3.1498   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -4.2009   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038   -2.7150    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615   -4.8444    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -2.7180    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885   -3.4401    3.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551    2.1438    4.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    0.8158    4.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895   -2.2343    2.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510   -3.1800    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -3.8752    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -2.2646    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082   -0.8349    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    5.4422    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 33 34  2  0  0  0  0
  3  4  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 24 22  1  0  0  0  0
 36 38  1  0  0  0  0
 22 20  1  0  0  0  0
 38 41  2  0  0  0  0
 41 33  1  0  0  0  0
 32 33  1  0  0  0  0
 20 18  1  0  0  0  0
  9 10  1  0  0  0  0
  3 44  1  0  0  0  0
 36 37  1  0  0  0  0
  4  5  1  0  0  0  0
 38 39  1  0  0  0  0
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
 43 44  2  0  0  0  0
  3  2  1  0  0  0  0
 43  7  1  0  0  0  0
  2  1  1  0  0  0  0
 18 17  1  0  0  0  0
 39 40  1  0  0  0  0
 17 16  1  0  0  0  0
 16 24  1  0  0  0  0
 16 15  1  0  0  0  0
 18 19  1  0  0  0  0
 43 42  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 32  1  0  0  0  0
 32 42  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 26  1  0  0  0  0
 26 28  1  0  0  0  0
 28 30  1  0  0  0  0
 30 11  1  0  0  0  0
 26 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 24 25  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 11 10  1  0  0  0  0
 25 65  1  0  0  0  0
 24 64  1  6  0  0  0
 18 56  1  1  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 16 55  1  6  0  0  0
 20 60  1  6  0  0  0
 21 61  1  0  0  0  0
 22 62  1  1  0  0  0
 23 63  1  0  0  0  0
  4 48  1  0  0  0  0
 44 79  1  0  0  0  0
  8 50  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 41 78  1  0  0  0  0
 37 74  1  0  0  0  0
  6 49  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 11 51  1  6  0  0  0
 26 66  1  6  0  0  0
 27 67  1  0  0  0  0
 31 71  1  0  0  0  0
 30 70  1  1  0  0  0
 13 52  1  6  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 29 69  1  0  0  0  0
 28 68  1  6  0  0  0
M  CHG  1  42   1
M  END

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
    1.9737    8.3020    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388    7.3139    1.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    6.0786    1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863    5.6905    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893    4.3791    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    3.9863    1.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    3.4274    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    2.0879    2.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    1.1557    2.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -0.1700    2.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854   -0.7774    1.5469 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1347   -0.5734    0.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448   -1.1710   -0.8125 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8770   -0.7965   -2.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    0.6334   -2.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568    1.1245   -3.0902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3875    0.8293   -2.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725    1.4315   -1.4566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2088    1.0058   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    2.9593   -1.5019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8620    3.5380   -0.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    3.3433   -1.9359 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8806    4.7690   -2.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    2.6446   -3.2415 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3835    3.1803   -4.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.6915   -0.6362 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5642   -3.2867   -0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -3.0022    0.6394 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6178   -4.4160    0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -2.2796    1.8511 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9191   -2.4715    2.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    1.5827    2.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    0.7399    2.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    1.1960    3.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    0.4591    3.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -0.7368    3.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1588   -1.4318    3.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273   -1.2202    2.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   -2.4008    1.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -2.9419    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -0.4798    2.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691    2.9830    2.8076 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.1931    3.8481    2.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    5.1564    1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    7.9872   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    8.5341    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818    9.2150    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    6.3923    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900    4.7344    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    1.7770    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -0.3214    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -0.7189   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -1.2392   -2.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -1.1343   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    0.6387   -4.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512    1.0269   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    1.3726   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -0.0868   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544    1.3734   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    3.4060   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333    3.5575   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    3.0827   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    5.1661   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    2.8605   -3.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804    4.1514   -4.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -3.1498   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -4.2009   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038   -2.7150    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615   -4.8444    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -2.7180    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885   -3.4401    3.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551    2.1438    4.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    0.8158    4.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895   -2.2343    2.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510   -3.1800    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -3.8752    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -2.2646    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082   -0.8349    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    5.4422    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 22 23  1  0
 33 34  2  0
  3  4  2  0
 34 35  1  0
 35 36  2  0
 24 22  1  0
 36 38  1  0
 22 20  1  0
 38 41  2  0
 41 33  1  0
 32 33  1  0
 20 18  1  0
  9 10  1  0
  3 44  1  0
 36 37  1  0
  4  5  1  0
 38 39  1  0
  5  7  2  0
  5  6  1  0
 43 44  2  0
  3  2  1  0
 43  7  1  0
  2  1  1  0
 18 17  1  0
 39 40  1  0
 17 16  1  0
 16 24  1  0
 16 15  1  0
 18 19  1  0
 43 42  1  0
  7  8  1  0
  8  9  2  0
  9 32  1  0
 32 42  2  0
 11 12  1  0
 12 13  1  0
 13 26  1  0
 26 28  1  0
 28 30  1  0
 30 11  1  0
 26 27  1  0
 13 14  1  0
 14 15  1  0
 24 25  1  0
 28 29  1  0
 30 31  1  0
 11 10  1  0
 25 65  1  0
 24 64  1  6
 18 56  1  1
 19 57  1  0
 19 58  1  0
 19 59  1  0
 16 55  1  6
 20 60  1  6
 21 61  1  0
 22 62  1  1
 23 63  1  0
  4 48  1  0
 44 79  1  0
  8 50  1  0
 34 72  1  0
 35 73  1  0
 41 78  1  0
 37 74  1  0
  6 49  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
 40 75  1  0
 40 76  1  0
 40 77  1  0
 11 51  1  6
 26 66  1  6
 27 67  1  0
 31 71  1  0
 30 70  1  1
 13 52  1  6
 14 53  1  0
 14 54  1  0
 29 69  1  0
 28 68  1  6
M  CHG  1  42   1
M  END


  Mrv1652306192119293D          

 79 83  0  0  0  0            999 V2000
    1.9737    8.3020    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388    7.3139    1.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    6.0786    1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863    5.6905    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893    4.3791    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    3.9863    1.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    3.4274    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    2.0879    2.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    1.1557    2.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -0.1700    2.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854   -0.7774    1.5469 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1347   -0.5734    0.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448   -1.1710   -0.8125 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8770   -0.7965   -2.0205 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9045    0.6334   -2.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568    1.1245   -3.0902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3875    0.8293   -2.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725    1.4315   -1.4566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2088    1.0058   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    2.9593   -1.5019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8620    3.5380   -0.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    3.3433   -1.9359 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8806    4.7690   -2.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    2.6446   -3.2415 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3835    3.1803   -4.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.6915   -0.6362 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5642   -3.2867   -0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -3.0022    0.6394 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6178   -4.4160    0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -2.2796    1.8511 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9191   -2.4715    2.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    1.5827    2.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    0.7399    2.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    1.1960    3.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    0.4591    3.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -0.7368    3.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1588   -1.4318    3.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273   -1.2202    2.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   -2.4008    1.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -2.9419    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -0.4798    2.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691    2.9830    2.8076 O   0  3  0  0  0  3  0  0  0  0  0  0
    1.1931    3.8481    2.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    5.1564    1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    7.9872   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    8.5341    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818    9.2150    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    6.3923    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900    4.7344    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    1.7770    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -0.3214    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -0.7189   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -1.2392   -2.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -1.1343   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    0.6387   -4.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512    1.0269   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    1.3726   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -0.0868   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544    1.3734   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    3.4060   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333    3.5575   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    3.0827   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    5.1661   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    2.8605   -3.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804    4.1514   -4.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -3.1498   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -4.2009   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038   -2.7150    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615   -4.8444    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -2.7180    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885   -3.4401    3.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551    2.1438    4.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    0.8158    4.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895   -2.2343    2.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510   -3.1800    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -3.8752    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -2.2646    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082   -0.8349    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    5.4422    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 33 34  2  0  0  0  0
  3  4  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 24 22  1  0  0  0  0
 36 38  1  0  0  0  0
 22 20  1  0  0  0  0
 38 41  2  0  0  0  0
 41 33  1  0  0  0  0
 32 33  1  0  0  0  0
 20 18  1  0  0  0  0
  9 10  1  0  0  0  0
  3 44  1  0  0  0  0
 36 37  1  0  0  0  0
  4  5  1  0  0  0  0
 38 39  1  0  0  0  0
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
 43 44  2  0  0  0  0
  3  2  1  0  0  0  0
 43  7  1  0  0  0  0
  2  1  1  0  0  0  0
 18 17  1  0  0  0  0
 39 40  1  0  0  0  0
 17 16  1  0  0  0  0
 16 24  1  0  0  0  0
 16 15  1  0  0  0  0
 18 19  1  0  0  0  0
 43 42  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 32  1  0  0  0  0
 32 42  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 26  1  0  0  0  0
 26 28  1  0  0  0  0
 28 30  1  0  0  0  0
 30 11  1  0  0  0  0
 26 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 24 25  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 11 10  1  0  0  0  0
 25 65  1  0  0  0  0
 24 64  1  6  0  0  0
 18 56  1  1  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 16 55  1  6  0  0  0
 20 60  1  6  0  0  0
 21 61  1  0  0  0  0
 22 62  1  1  0  0  0
 23 63  1  0  0  0  0
  4 48  1  0  0  0  0
 44 79  1  0  0  0  0
  8 50  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 41 78  1  0  0  0  0
 37 74  1  0  0  0  0
  6 49  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 11 51  1  6  0  0  0
 26 66  1  6  0  0  0
 27 67  1  0  0  0  0
 31 71  1  0  0  0  0
 30 70  1  1  0  0  0
 13 52  1  6  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 29 69  1  0  0  0  0
 28 68  1  6  0  0  0
M  CHG  1  42   1
M  END
> <DATABASE_ID>
NP0025336

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C1=[O+]C2=C([H])C(OC([H])([H])[H])=C([H])C(O[H])=C2C([H])=C1O[C@]1([H])O[C@]([H])(C([H])([H])O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O15/c1-11-21(32)23(34)25(36)28(41-11)40-10-20-22(33)24(35)26(37)29(44-20)43-19-9-14-16(31)7-13(38-2)8-17(14)42-27(19)12-4-5-15(30)18(6-12)39-3/h4-9,11,20-26,28-29,32-37H,10H2,1-3H3,(H-,30,31)/p+1/t11-,20-,21-,22+,23+,24+,25+,26-,28+,29-/m1/s1

> <INCHI_KEY>
OBEOZGMFECCNTA-ZAJGOCANSA-O

> <FORMULA>
C29H35O15

> <MOLECULAR_WEIGHT>
623.583

> <EXACT_MASS>
623.197046847

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
60.2296051408105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
-0.5807000000000009

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.406470353673381

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.563932715802798

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
230.35999999999996

> <JCHEM_REFRACTIVITY>
156.09170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.20e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
    1.9737    8.3020    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388    7.3139    1.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    6.0786    1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863    5.6905    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893    4.3791    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    3.9863    1.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    3.4274    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    2.0879    2.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    1.1557    2.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -0.1700    2.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854   -0.7774    1.5469 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1347   -0.5734    0.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448   -1.1710   -0.8125 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8770   -0.7965   -2.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    0.6334   -2.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568    1.1245   -3.0902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3875    0.8293   -2.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725    1.4315   -1.4566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2088    1.0058   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    2.9593   -1.5019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8620    3.5380   -0.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    3.3433   -1.9359 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8806    4.7690   -2.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    2.6446   -3.2415 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3835    3.1803   -4.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.6915   -0.6362 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5642   -3.2867   -0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -3.0022    0.6394 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6178   -4.4160    0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -2.2796    1.8511 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9191   -2.4715    2.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    1.5827    2.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    0.7399    2.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    1.1960    3.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    0.4591    3.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -0.7368    3.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1588   -1.4318    3.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273   -1.2202    2.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   -2.4008    1.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -2.9419    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -0.4798    2.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691    2.9830    2.8076 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.1931    3.8481    2.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    5.1564    1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    7.9872   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    8.5341    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818    9.2150    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    6.3923    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900    4.7344    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    1.7770    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -0.3214    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -0.7189   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -1.2392   -2.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -1.1343   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    0.6387   -4.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512    1.0269   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    1.3726   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -0.0868   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544    1.3734   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    3.4060   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333    3.5575   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    3.0827   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    5.1661   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    2.8605   -3.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804    4.1514   -4.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -3.1498   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -4.2009   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038   -2.7150    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615   -4.8444    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -2.7180    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885   -3.4401    3.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551    2.1438    4.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    0.8158    4.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895   -2.2343    2.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510   -3.1800    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -3.8752    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -2.2646    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082   -0.8349    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    5.4422    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 22 23  1  0
 33 34  2  0
  3  4  2  0
 34 35  1  0
 35 36  2  0
 24 22  1  0
 36 38  1  0
 22 20  1  0
 38 41  2  0
 41 33  1  0
 32 33  1  0
 20 18  1  0
  9 10  1  0
  3 44  1  0
 36 37  1  0
  4  5  1  0
 38 39  1  0
  5  7  2  0
  5  6  1  0
 43 44  2  0
  3  2  1  0
 43  7  1  0
  2  1  1  0
 18 17  1  0
 39 40  1  0
 17 16  1  0
 16 24  1  0
 16 15  1  0
 18 19  1  0
 43 42  1  0
  7  8  1  0
  8  9  2  0
  9 32  1  0
 32 42  2  0
 11 12  1  0
 12 13  1  0
 13 26  1  0
 26 28  1  0
 28 30  1  0
 30 11  1  0
 26 27  1  0
 13 14  1  0
 14 15  1  0
 24 25  1  0
 28 29  1  0
 30 31  1  0
 11 10  1  0
 25 65  1  0
 24 64  1  6
 18 56  1  1
 19 57  1  0
 19 58  1  0
 19 59  1  0
 16 55  1  6
 20 60  1  6
 21 61  1  0
 22 62  1  1
 23 63  1  0
  4 48  1  0
 44 79  1  0
  8 50  1  0
 34 72  1  0
 35 73  1  0
 41 78  1  0
 37 74  1  0
  6 49  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
 40 75  1  0
 40 76  1  0
 40 77  1  0
 11 51  1  6
 26 66  1  6
 27 67  1  0
 31 71  1  0
 30 70  1  1
 13 52  1  6
 14 53  1  0
 14 54  1  0
 29 69  1  0
 28 68  1  6
M  CHG  1  42   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  C   UNK     0       1.974   8.302   0.559  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.139   7.314   1.157  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.676   6.079   1.374  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.986   5.691   1.097  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.389   4.379   1.363  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.670   3.986   1.082  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.499   3.427   1.893  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.840   2.088   2.132  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.861   1.156   2.472  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.179  -0.170   2.652  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.885  -0.777   1.547  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.135  -0.573   0.352  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.745  -1.171  -0.813  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.877  -0.797  -2.021  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.905   0.633  -2.138  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.957   1.125  -3.090  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.388   0.829  -2.691  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.773   1.432  -1.457  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.209   1.006  -1.169  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.632   2.959  -1.502  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.862   3.538  -0.205  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.788   3.343  -1.936  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.881   4.769  -2.104  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.171   2.645  -3.241  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.384   3.180  -4.313  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.864  -2.692  -0.636  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.564  -3.287  -0.527  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.651  -3.002   0.639  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.618  -4.416   0.892  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.049  -2.280   1.851  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.919  -2.471   2.976  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.540   1.583   2.689  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.648   0.740   2.901  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.665   1.196   3.764  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.832   0.459   3.961  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.000  -0.737   3.281  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.159  -1.432   3.484  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.027  -1.220   2.405  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.343  -2.401   1.787  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.383  -2.942   0.886  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.856  -0.480   2.220  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.269   2.983   2.808  0.00  0.00           O+1
HETATM   43  C   UNK     0       1.193   3.848   2.171  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.790   5.156   1.928  0.00  0.00           C+0
HETATM   45  H   UNK     0       2.302   7.987  -0.437  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.828   8.534   1.203  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.382   9.215   0.444  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.698   6.392   0.671  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.190   4.734   0.734  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.874   1.777   1.992  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.880  -0.321   1.459  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.738  -0.719  -0.933  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.273  -1.239  -2.940  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.847  -1.134  -1.861  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.123   0.639  -4.059  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.151   1.027  -0.648  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.888   1.373  -1.946  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.289  -0.087  -1.172  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.554   1.373  -0.198  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.355   3.406  -2.196  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.833   3.558  -0.086  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.499   3.083  -1.143  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.330   5.166  -1.402  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.220   2.861  -3.476  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.480   4.151  -4.248  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.350  -3.150  -1.504  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.710  -4.201  -0.205  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.704  -2.715   0.526  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.261  -4.844   0.297  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.082  -2.718   2.124  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.989  -3.440   3.096  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.555   2.144   4.293  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.609   0.816   4.633  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.090  -2.234   2.930  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.451  -3.180   1.409  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.789  -3.875   0.484  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.206  -2.265   0.044  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.108  -0.835   1.519  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.228   5.442   2.173  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3    1                                                       
CONECT    3    4   44    2                                                  
CONECT    4    3    5   48                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5   49                                                       
CONECT    7    5   43    8                                                  
CONECT    8    7    9   50                                                  
CONECT    9   10    8   32                                                  
CONECT   10    9   11                                                       
CONECT   11   12   30   10   51                                             
CONECT   12   11   13                                                       
CONECT   13   12   26   14   52                                             
CONECT   14   13   15   53   54                                             
CONECT   15   16   14                                                       
CONECT   16   17   24   15   55                                             
CONECT   17   18   16                                                       
CONECT   18   20   17   19   56                                             
CONECT   19   18   57   58   59                                             
CONECT   20   21   22   18   60                                             
CONECT   21   20   61                                                       
CONECT   22   23   24   20   62                                             
CONECT   23   22   63                                                       
CONECT   24   22   16   25   64                                             
CONECT   25   24   65                                                       
CONECT   26   13   28   27   66                                             
CONECT   27   26   67                                                       
CONECT   28   26   30   29   68                                             
CONECT   29   28   69                                                       
CONECT   30   28   11   31   70                                             
CONECT   31   30   71                                                       
CONECT   32   33    9   42                                                  
CONECT   33   34   41   32                                                  
CONECT   34   33   35   72                                                  
CONECT   35   34   36   73                                                  
CONECT   36   35   38   37                                                  
CONECT   37   36   74                                                       
CONECT   38   36   41   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   75   76   77                                             
CONECT   41   38   33   78                                                  
CONECT   42   43   32                                                       
CONECT   43   44    7   42                                                  
CONECT   44    3   43   79                                                  
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    4                                                            
CONECT   49    6                                                            
CONECT   50    8                                                            
CONECT   51   11                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   16                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
CONECT   74   37                                                            
CONECT   75   40                                                            
CONECT   76   40                                                            
CONECT   77   40                                                            
CONECT   78   41                                                            
CONECT   79   44                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  166    0
END

RDKit          3D

79 83  0  0  0  0  0  0  0  0999 V2000
    1.9737    8.3020    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388    7.3139    1.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    6.0786    1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863    5.6905    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893    4.3791    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    3.9863    1.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    3.4274    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    2.0879    2.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    1.1557    2.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -0.1700    2.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854   -0.7774    1.5469 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1347   -0.5734    0.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448   -1.1710   -0.8125 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8770   -0.7965   -2.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    0.6334   -2.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568    1.1245   -3.0902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3875    0.8293   -2.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725    1.4315   -1.4566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2088    1.0058   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    2.9593   -1.5019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8620    3.5380   -0.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    3.3433   -1.9359 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8806    4.7690   -2.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    2.6446   -3.2415 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3835    3.1803   -4.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.6915   -0.6362 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5642   -3.2867   -0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -3.0022    0.6394 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6178   -4.4160    0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -2.2796    1.8511 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9191   -2.4715    2.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    1.5827    2.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    0.7399    2.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    1.1960    3.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    0.4591    3.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -0.7368    3.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1588   -1.4318    3.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273   -1.2202    2.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   -2.4008    1.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -2.9419    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -0.4798    2.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691    2.9830    2.8076 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.1931    3.8481    2.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    5.1564    1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    7.9872   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    8.5341    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818    9.2150    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    6.3923    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900    4.7344    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    1.7770    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -0.3214    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -0.7189   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -1.2392   -2.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -1.1343   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    0.6387   -4.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512    1.0269   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    1.3726   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -0.0868   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544    1.3734   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    3.4060   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333    3.5575   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    3.0827   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    5.1661   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    2.8605   -3.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804    4.1514   -4.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -3.1498   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -4.2009   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038   -2.7150    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615   -4.8444    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -2.7180    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885   -3.4401    3.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551    2.1438    4.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    0.8158    4.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895   -2.2343    2.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510   -3.1800    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -3.8752    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -2.2646    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082   -0.8349    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    5.4422    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 22 23  1  0
 33 34  2  0
  3  4  2  0
 34 35  1  0
 35 36  2  0
 24 22  1  0
 36 38  1  0
 22 20  1  0
 38 41  2  0
 41 33  1  0
 32 33  1  0
 20 18  1  0
  9 10  1  0
  3 44  1  0
 36 37  1  0
  4  5  1  0
 38 39  1  0
  5  7  2  0
  5  6  1  0
 43 44  2  0
  3  2  1  0
 43  7  1  0
  2  1  1  0
 18 17  1  0
 39 40  1  0
 17 16  1  0
 16 24  1  0
 16 15  1  0
 18 19  1  0
 43 42  1  0
  7  8  1  0
  8  9  2  0
  9 32  1  0
 32 42  2  0
 11 12  1  0
 12 13  1  0
 13 26  1  0
 26 28  1  0
 28 30  1  0
 30 11  1  0
 26 27  1  0
 13 14  1  0
 14 15  1  0
 24 25  1  0
 28 29  1  0
 30 31  1  0
 11 10  1  0
 25 65  1  0
 24 64  1  6
 18 56  1  1
 19 57  1  0
 19 58  1  0
 19 59  1  0
 16 55  1  6
 20 60  1  6
 21 61  1  0
 22 62  1  1
 23 63  1  0
  4 48  1  0
 44 79  1  0
  8 50  1  0
 34 72  1  0
 35 73  1  0
 41 78  1  0
 37 74  1  0
  6 49  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
 40 75  1  0
 40 76  1  0
 40 77  1  0
 11 51  1  6
 26 66  1  6
 27 67  1  0
 31 71  1  0
 30 70  1  1
 13 52  1  6
 14 53  1  0
 14 54  1  0
 29 69  1  0
 28 68  1  6
M  CHG  1  42   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₅O₁₅

Average Mass

623.5830 Da

Monoisotopic Mass

623.19705 Da

IUPAC Name

5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

Traditional Name

5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C1=[O+]C2=C([H])C(OC([H])([H])[H])=C([H])C(O[H])=C2C([H])=C1O[C@]1([H])O[C@]([H])(C([H])([H])O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C29H34O15/c1-11-21(32)23(34)25(36)28(41-11)40-10-20-22(33)24(35)26(37)29(44-20)43-19-9-14-16(31)7-13(38-2)8-17(14)42-27(19)12-4-5-15(30)18(6-12)39-3/h4-9,11,20-26,28-29,32-37H,10H2,1-3H3,(H-,30,31)/p+1/t11-,20-,21-,22+,23+,24+,25+,26-,28+,29-/m1/s1

InChI Key

OBEOZGMFECCNTA-ZAJGOCANSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6:CF₃CO₂D=9:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6:CF₃CO₂D=9:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6:CF₃CO₂D=9:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6:CF₃CO₂D=9:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6:CF₃CO₂D=9:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6:CF₃CO₂D=9:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6:CF₃CO₂D=9:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6:CF₃CO₂D=9:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6:CF₃CO₂D=9:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6:CF₃CO₂D=9:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6:CF₃CO₂D=9:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6:CF₃CO₂D=9:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6:CF₃CO₂D=9:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6:CF₃CO₂D=9:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6:CF₃CO₂D=9:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6:CF₃CO₂D=9:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6:CF₃CO₂D=9:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6:CF₃CO₂D=9:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6:CF₃CO₂D=9:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6:CF₃CO₂D=9:1, 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
Catharanthus roseus	JEOL database	Toki, K., et al, Phytochem. 69, 1215 (2008)

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	0.85	ALOGPS
logP	-0.58	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.56	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	230.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	156.09 m³·mol⁻¹	ChemAxon
Polarizability	60.23 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

Toki, K., et al. (2008). Toki, K., et al, Phytochem. 69, 1215 (2008). Phytochem..

Showing NP-Card for rosinidin 3-O-[6-O-(alpha-rhamnopyranosyl)-beta-galactopyranoside] (NP0025336)

MOL for NP0025336 (rosinidin 3-O-[6-O-(alpha-rhamnopyranosyl)-beta-galactopyranoside])

3D MOL for NP0025336 (rosinidin 3-O-[6-O-(alpha-rhamnopyranosyl)-beta-galactopyranoside])

3D SDF for NP0025336 (rosinidin 3-O-[6-O-(alpha-rhamnopyranosyl)-beta-galactopyranoside])

3D-SDF for NP0025336 (rosinidin 3-O-[6-O-(alpha-rhamnopyranosyl)-beta-galactopyranoside])

PDB for NP0025336 (rosinidin 3-O-[6-O-(alpha-rhamnopyranosyl)-beta-galactopyranoside])

3D PDB for NP0025336 (rosinidin 3-O-[6-O-(alpha-rhamnopyranosyl)-beta-galactopyranoside])

SMILES for NP0025336 (rosinidin 3-O-[6-O-(alpha-rhamnopyranosyl)-beta-galactopyranoside])

INCHI for NP0025336 (rosinidin 3-O-[6-O-(alpha-rhamnopyranosyl)-beta-galactopyranoside])

Structure for NP0025336 (rosinidin 3-O-[6-O-(alpha-rhamnopyranosyl)-beta-galactopyranoside])

3D Structure for NP0025336 (rosinidin 3-O-[6-O-(alpha-rhamnopyranosyl)-beta-galactopyranoside])