NP-MRD: Showing NP-Card for 6-hydroxypelargonidin 3-rutinoside. aurantinidin 3-rutinoside. (NP0030705)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-19 21:59:16 UTC

Updated at

2021-06-29 23:58:50 UTC

NP-MRD ID

NP0030705

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-hydroxypelargonidin 3-rutinoside. aurantinidin 3-rutinoside.

Provided By

JEOL Database JEOL Logo

Description

6-hydroxypelargonidin 3-rutinoside. aurantinidin 3-rutinoside. is found in Alstroemeria and Alstroemeria spp.. It was first documented in 2003 (Tatsuzawa, F., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123593D          

 73 77  0  0  0  0            999 V2000
    1.9496   -0.5336   -2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -0.1527   -0.6326 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5503    1.2689   -0.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    1.7763    0.6708 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9822    1.5019    1.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    2.3320    1.6248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3397    1.6450    0.8699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6191    0.3840    1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   -0.3621    0.8899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2983   -0.7042   -0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654   -2.0572   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601   -2.8085   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -4.1562   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -4.9363    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -4.4355    0.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -6.2842   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -7.0561    0.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -6.8672   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -8.1824   -1.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -6.1224   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -4.7798   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683   -4.0784   -1.7292 O   0  3  0  0  0  3  0  0  0  0  0  0
   -2.1388   -2.6517   -1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094   -1.9679   -2.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026   -2.6282   -2.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534   -2.0222   -3.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140   -0.7460   -4.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9049   -0.1097   -4.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420   -0.0746   -3.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924   -0.6826   -3.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782    0.4335    0.8913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0073   -0.3042    0.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700    1.7918    0.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9720    2.5709    0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898    2.5409    0.8521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3376    3.7347    0.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033    1.1607    1.0681 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3470    1.4986    0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -0.3637    1.1074 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4650   -0.9802    1.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424   -0.9092   -0.2161 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3810   -2.3209   -0.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -0.0046   -2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -1.6088   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -0.2371   -2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -0.4195    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    2.8584    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    3.3162    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    2.4835    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088    1.4502   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -1.2664    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -2.3221    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209   -3.5784    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396   -6.4862    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -8.5291   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -6.5736   -2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -3.6340   -2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1645   -2.5585   -3.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6701   -0.6872   -5.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    0.9213   -4.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790   -0.1270   -2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145    0.5904    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152    0.3420    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.6674   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255    2.8061    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578    2.8399    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    4.1463   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236    1.5241    2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268    1.8458   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -0.6817    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317   -0.3415    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110   -0.8187   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -2.6505    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 18  2  0  0  0  0
 27 28  1  0  0  0  0
 11 10  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  2  0  0  0  0
 18 19  1  0  0  0  0
 16 14  2  0  0  0  0
 16 17  1  0  0  0  0
 21 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 13  1  0  0  0  0
 23 24  1  0  0  0  0
 13 12  2  0  0  0  0
 41 39  1  0  0  0  0
 39 37  1  0  0  0  0
 37  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 41  1  0  0  0  0
  4  5  1  0  0  0  0
 39 40  1  0  0  0  0
 24 25  2  0  0  0  0
 18 16  1  0  0  0  0
 25 26  1  0  0  0  0
 12 11  1  0  0  0  0
 26 27  2  0  0  0  0
 21 20  1  0  0  0  0
 27 29  1  0  0  0  0
 11 23  2  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7 35  1  0  0  0  0
 35 33  1  0  0  0  0
 33 31  1  0  0  0  0
 31  9  1  0  0  0  0
 35 36  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
 41 42  1  0  0  0  0
  2  1  1  0  0  0  0
 37 38  1  0  0  0  0
 33 34  1  0  0  0  0
 31 32  1  0  0  0  0
  9 10  1  0  0  0  0
 20 56  1  0  0  0  0
 12 52  1  0  0  0  0
 19 55  1  0  0  0  0
 17 54  1  0  0  0  0
 15 53  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 28 59  1  0  0  0  0
 38 69  1  0  0  0  0
 42 73  1  0  0  0  0
 41 72  1  6  0  0  0
  4 47  1  6  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  1  0  0  0
 37 68  1  1  0  0  0
 39 70  1  1  0  0  0
 40 71  1  0  0  0  0
  9 51  1  1  0  0  0
 35 66  1  1  0  0  0
 36 67  1  0  0  0  0
 32 63  1  0  0  0  0
 31 62  1  1  0  0  0
  7 50  1  6  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
 34 65  1  0  0  0  0
 33 64  1  6  0  0  0
M  CHG  1  22   1
M  END

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
    1.9496   -0.5336   -2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -0.1527   -0.6326 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5503    1.2689   -0.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    1.7763    0.6708 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9822    1.5019    1.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    2.3320    1.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    1.6450    0.8699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6191    0.3840    1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   -0.3621    0.8899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2983   -0.7042   -0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654   -2.0572   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601   -2.8085   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -4.1562   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -4.9363    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -4.4355    0.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -6.2842   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -7.0561    0.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -6.8672   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -8.1824   -1.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -6.1224   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -4.7798   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683   -4.0784   -1.7292 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.1388   -2.6517   -1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094   -1.9679   -2.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026   -2.6282   -2.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534   -2.0222   -3.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140   -0.7460   -4.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9049   -0.1097   -4.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420   -0.0746   -3.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924   -0.6826   -3.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782    0.4335    0.8913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0073   -0.3042    0.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700    1.7918    0.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9720    2.5709    0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898    2.5409    0.8521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3376    3.7347    0.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033    1.1607    1.0681 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3470    1.4986    0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -0.3637    1.1074 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4650   -0.9802    1.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424   -0.9092   -0.2161 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3810   -2.3209   -0.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -0.0046   -2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -1.6088   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -0.2371   -2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -0.4195    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    2.8584    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    3.3162    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    2.4835    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088    1.4502   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -1.2664    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -2.3221    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209   -3.5784    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396   -6.4862    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -8.5291   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -6.5736   -2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -3.6340   -2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1645   -2.5585   -3.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6701   -0.6872   -5.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    0.9213   -4.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790   -0.1270   -2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145    0.5904    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152    0.3420    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.6674   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255    2.8061    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578    2.8399    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    4.1463   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236    1.5241    2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268    1.8458   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -0.6817    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317   -0.3415    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110   -0.8187   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -2.6505    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 18  2  0
 27 28  1  0
 11 10  1  0
 23 22  1  0
 22 21  2  0
 18 19  1  0
 16 14  2  0
 16 17  1  0
 21 13  1  0
 14 15  1  0
 14 13  1  0
 23 24  1  0
 13 12  2  0
 41 39  1  0
 39 37  1  0
 37  4  1  0
  4  3  1  0
  3  2  1  0
  2 41  1  0
  4  5  1  0
 39 40  1  0
 24 25  2  0
 18 16  1  0
 25 26  1  0
 12 11  1  0
 26 27  2  0
 21 20  1  0
 27 29  1  0
 11 23  2  0
 29 30  2  0
 30 24  1  0
  9  8  1  0
  8  7  1  0
  7 35  1  0
 35 33  1  0
 33 31  1  0
 31  9  1  0
 35 36  1  0
  7  6  1  0
  5  6  1  0
 41 42  1  0
  2  1  1  0
 37 38  1  0
 33 34  1  0
 31 32  1  0
  9 10  1  0
 20 56  1  0
 12 52  1  0
 19 55  1  0
 17 54  1  0
 15 53  1  0
 25 57  1  0
 26 58  1  0
 29 60  1  0
 30 61  1  0
 28 59  1  0
 38 69  1  0
 42 73  1  0
 41 72  1  6
  4 47  1  6
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
 37 68  1  1
 39 70  1  1
 40 71  1  0
  9 51  1  1
 35 66  1  1
 36 67  1  0
 32 63  1  0
 31 62  1  1
  7 50  1  6
  6 48  1  0
  6 49  1  0
 34 65  1  0
 33 64  1  6
M  CHG  1  22   1
M  END


  Mrv1652306192123593D          

 73 77  0  0  0  0            999 V2000
    1.9496   -0.5336   -2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -0.1527   -0.6326 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5503    1.2689   -0.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    1.7763    0.6708 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9822    1.5019    1.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    2.3320    1.6248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3397    1.6450    0.8699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6191    0.3840    1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   -0.3621    0.8899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2983   -0.7042   -0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654   -2.0572   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601   -2.8085   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -4.1562   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -4.9363    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -4.4355    0.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -6.2842   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -7.0561    0.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -6.8672   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -8.1824   -1.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -6.1224   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -4.7798   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683   -4.0784   -1.7292 O   0  3  0  0  0  3  0  0  0  0  0  0
   -2.1388   -2.6517   -1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094   -1.9679   -2.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026   -2.6282   -2.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534   -2.0222   -3.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140   -0.7460   -4.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9049   -0.1097   -4.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420   -0.0746   -3.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924   -0.6826   -3.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782    0.4335    0.8913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0073   -0.3042    0.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700    1.7918    0.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9720    2.5709    0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898    2.5409    0.8521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3376    3.7347    0.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033    1.1607    1.0681 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3470    1.4986    0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -0.3637    1.1074 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4650   -0.9802    1.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424   -0.9092   -0.2161 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3810   -2.3209   -0.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -0.0046   -2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -1.6088   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -0.2371   -2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -0.4195    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    2.8584    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    3.3162    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    2.4835    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088    1.4502   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -1.2664    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -2.3221    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209   -3.5784    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396   -6.4862    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -8.5291   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -6.5736   -2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -3.6340   -2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1645   -2.5585   -3.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6701   -0.6872   -5.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    0.9213   -4.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790   -0.1270   -2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145    0.5904    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152    0.3420    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.6674   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255    2.8061    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578    2.8399    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    4.1463   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236    1.5241    2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268    1.8458   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -0.6817    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317   -0.3415    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110   -0.8187   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -2.6505    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 18  2  0  0  0  0
 27 28  1  0  0  0  0
 11 10  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  2  0  0  0  0
 18 19  1  0  0  0  0
 16 14  2  0  0  0  0
 16 17  1  0  0  0  0
 21 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 13  1  0  0  0  0
 23 24  1  0  0  0  0
 13 12  2  0  0  0  0
 41 39  1  0  0  0  0
 39 37  1  0  0  0  0
 37  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 41  1  0  0  0  0
  4  5  1  0  0  0  0
 39 40  1  0  0  0  0
 24 25  2  0  0  0  0
 18 16  1  0  0  0  0
 25 26  1  0  0  0  0
 12 11  1  0  0  0  0
 26 27  2  0  0  0  0
 21 20  1  0  0  0  0
 27 29  1  0  0  0  0
 11 23  2  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7 35  1  0  0  0  0
 35 33  1  0  0  0  0
 33 31  1  0  0  0  0
 31  9  1  0  0  0  0
 35 36  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
 41 42  1  0  0  0  0
  2  1  1  0  0  0  0
 37 38  1  0  0  0  0
 33 34  1  0  0  0  0
 31 32  1  0  0  0  0
  9 10  1  0  0  0  0
 20 56  1  0  0  0  0
 12 52  1  0  0  0  0
 19 55  1  0  0  0  0
 17 54  1  0  0  0  0
 15 53  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 28 59  1  0  0  0  0
 38 69  1  0  0  0  0
 42 73  1  0  0  0  0
 41 72  1  6  0  0  0
  4 47  1  6  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  1  0  0  0
 37 68  1  1  0  0  0
 39 70  1  1  0  0  0
 40 71  1  0  0  0  0
  9 51  1  1  0  0  0
 35 66  1  1  0  0  0
 36 67  1  0  0  0  0
 32 63  1  0  0  0  0
 31 62  1  1  0  0  0
  7 50  1  6  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
 34 65  1  0  0  0  0
 33 64  1  6  0  0  0
M  CHG  1  22   1
M  END
> <DATABASE_ID>
NP0030705

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[C@@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C2C(O[H])=C(O[H])C(O[H])=C([H])C2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-9-17(30)21(34)23(36)26(39-9)38-8-16-20(33)22(35)24(37)27(42-16)41-15-6-12-14(7-13(29)19(32)18(12)31)40-25(15)10-2-4-11(28)5-3-10/h2-7,9,16-17,20-24,26-27,30,33-37H,8H2,1H3,(H3-,28,29,31,32)/p+1/t9-,16+,17-,20+,21+,22-,23+,24+,26+,27-/m0/s1

> <INCHI_KEY>
XIDHXEBXMRVDTC-RNVNMAQHSA-O

> <FORMULA>
C27H31O15

> <MOLECULAR_WEIGHT>
595.529

> <EXACT_MASS>
595.165746718

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
57.453913114773805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-0.6440999999999995

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.002552488557006

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.613628329926747

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

> <JCHEM_POLAR_SURFACE_AREA>
252.35999999999996

> <JCHEM_REFRACTIVITY>
147.12710000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
    1.9496   -0.5336   -2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -0.1527   -0.6326 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5503    1.2689   -0.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    1.7763    0.6708 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9822    1.5019    1.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    2.3320    1.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    1.6450    0.8699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6191    0.3840    1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   -0.3621    0.8899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2983   -0.7042   -0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654   -2.0572   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601   -2.8085   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -4.1562   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -4.9363    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -4.4355    0.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -6.2842   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -7.0561    0.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -6.8672   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -8.1824   -1.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -6.1224   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -4.7798   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683   -4.0784   -1.7292 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.1388   -2.6517   -1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094   -1.9679   -2.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026   -2.6282   -2.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534   -2.0222   -3.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140   -0.7460   -4.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9049   -0.1097   -4.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420   -0.0746   -3.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924   -0.6826   -3.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782    0.4335    0.8913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0073   -0.3042    0.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700    1.7918    0.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9720    2.5709    0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898    2.5409    0.8521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3376    3.7347    0.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033    1.1607    1.0681 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3470    1.4986    0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -0.3637    1.1074 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4650   -0.9802    1.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424   -0.9092   -0.2161 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3810   -2.3209   -0.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -0.0046   -2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -1.6088   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -0.2371   -2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -0.4195    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    2.8584    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    3.3162    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    2.4835    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088    1.4502   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -1.2664    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -2.3221    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209   -3.5784    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396   -6.4862    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -8.5291   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -6.5736   -2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -3.6340   -2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1645   -2.5585   -3.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6701   -0.6872   -5.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    0.9213   -4.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790   -0.1270   -2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145    0.5904    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152    0.3420    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.6674   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255    2.8061    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578    2.8399    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    4.1463   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236    1.5241    2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268    1.8458   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -0.6817    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317   -0.3415    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110   -0.8187   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -2.6505    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 18  2  0
 27 28  1  0
 11 10  1  0
 23 22  1  0
 22 21  2  0
 18 19  1  0
 16 14  2  0
 16 17  1  0
 21 13  1  0
 14 15  1  0
 14 13  1  0
 23 24  1  0
 13 12  2  0
 41 39  1  0
 39 37  1  0
 37  4  1  0
  4  3  1  0
  3  2  1  0
  2 41  1  0
  4  5  1  0
 39 40  1  0
 24 25  2  0
 18 16  1  0
 25 26  1  0
 12 11  1  0
 26 27  2  0
 21 20  1  0
 27 29  1  0
 11 23  2  0
 29 30  2  0
 30 24  1  0
  9  8  1  0
  8  7  1  0
  7 35  1  0
 35 33  1  0
 33 31  1  0
 31  9  1  0
 35 36  1  0
  7  6  1  0
  5  6  1  0
 41 42  1  0
  2  1  1  0
 37 38  1  0
 33 34  1  0
 31 32  1  0
  9 10  1  0
 20 56  1  0
 12 52  1  0
 19 55  1  0
 17 54  1  0
 15 53  1  0
 25 57  1  0
 26 58  1  0
 29 60  1  0
 30 61  1  0
 28 59  1  0
 38 69  1  0
 42 73  1  0
 41 72  1  6
  4 47  1  6
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
 37 68  1  1
 39 70  1  1
 40 71  1  0
  9 51  1  1
 35 66  1  1
 36 67  1  0
 32 63  1  0
 31 62  1  1
  7 50  1  6
  6 48  1  0
  6 49  1  0
 34 65  1  0
 33 64  1  6
M  CHG  1  22   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       1.950  -0.534  -2.047  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.377  -0.153  -0.633  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.550   1.269  -0.611  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.944   1.776   0.671  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.982   1.502   1.683  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.814   2.332   1.625  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.340   1.645   0.870  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.619   0.384   1.514  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.663  -0.362   0.890  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.298  -0.704  -0.465  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.265  -2.057  -0.696  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.260  -2.809  -0.089  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.080  -4.156  -0.420  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.996  -4.936   0.039  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.996  -4.436   0.827  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.087  -6.284  -0.298  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.113  -7.056   0.164  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.137  -6.867  -1.124  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.230  -8.182  -1.463  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.921  -6.122  -1.614  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.026  -4.780  -1.262  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.168  -4.078  -1.729  0.00  0.00           O+1
HETATM   23  C   UNK     0      -2.139  -2.652  -1.625  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.109  -1.968  -2.493  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.303  -2.628  -2.854  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.253  -2.022  -3.682  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.014  -0.746  -4.171  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.905  -0.110  -4.978  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.842  -0.075  -3.852  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.892  -0.683  -3.026  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.978   0.434   0.891  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.007  -0.304   0.219  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.770   1.792   0.222  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.972   2.571   0.326  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.590   2.541   0.852  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.338   3.735   0.114  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.303   1.161   1.068  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.347   1.499   0.135  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.186  -0.364   1.107  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.465  -0.980   1.332  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.642  -0.909  -0.216  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.381  -2.321  -0.053  0.00  0.00           O+0
HETATM   43  H   UNK     0       1.031  -0.005  -2.322  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.774  -1.609  -2.143  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.711  -0.237  -2.777  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.559  -0.420   0.042  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.082   2.858   0.559  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.050   3.316   1.205  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.511   2.483   2.667  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.009   1.450  -0.156  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.819  -1.266   1.493  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.427  -2.322   0.603  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.321  -3.578   0.462  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.640  -6.486   0.763  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.033  -8.529  -1.017  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.675  -6.574  -2.249  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.505  -3.634  -2.483  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.165  -2.559  -3.933  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.670  -0.687  -5.140  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.666   0.921  -4.254  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.979  -0.127  -2.822  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.314   0.590   1.924  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.715   0.342   0.010  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.607   1.667  -0.855  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.125   2.806   1.260  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.858   2.840   1.873  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.203   4.146  -0.084  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.624   1.524   2.051  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.927   1.846  -0.676  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.539  -0.682   1.934  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.132  -0.342   0.999  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.411  -0.819  -0.994  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.242  -2.651   0.302  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3   41    1   46                                             
CONECT    3    4    2                                                       
CONECT    4   37    3    5   47                                             
CONECT    5    4    6                                                       
CONECT    6    7    5   48   49                                             
CONECT    7    8   35    6   50                                             
CONECT    8    9    7                                                       
CONECT    9    8   31   10   51                                             
CONECT   10   11    9                                                       
CONECT   11   10   12   23                                                  
CONECT   12   13   11   52                                                  
CONECT   13   21   14   12                                                  
CONECT   14   16   15   13                                                  
CONECT   15   14   53                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16   54                                                       
CONECT   18   20   19   16                                                  
CONECT   19   18   55                                                       
CONECT   20   18   21   56                                                  
CONECT   21   22   13   20                                                  
CONECT   22   23   21                                                       
CONECT   23   22   24   11                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   57                                                  
CONECT   26   25   27   58                                                  
CONECT   27   28   26   29                                                  
CONECT   28   27   59                                                       
CONECT   29   27   30   60                                                  
CONECT   30   29   24   61                                                  
CONECT   31   33    9   32   62                                             
CONECT   32   31   63                                                       
CONECT   33   35   31   34   64                                             
CONECT   34   33   65                                                       
CONECT   35    7   33   36   66                                             
CONECT   36   35   67                                                       
CONECT   37   39    4   38   68                                             
CONECT   38   37   69                                                       
CONECT   39   41   37   40   70                                             
CONECT   40   39   71                                                       
CONECT   41   39    2   42   72                                             
CONECT   42   41   73                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    4                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    9                                                            
CONECT   52   12                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   28                                                            
CONECT   60   29                                                            
CONECT   61   30                                                            
CONECT   62   31                                                            
CONECT   63   32                                                            
CONECT   64   33                                                            
CONECT   65   34                                                            
CONECT   66   35                                                            
CONECT   67   36                                                            
CONECT   68   37                                                            
CONECT   69   38                                                            
CONECT   70   39                                                            
CONECT   71   40                                                            
CONECT   72   41                                                            
CONECT   73   42                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  154    0
END

RDKit          3D

73 77  0  0  0  0  0  0  0  0999 V2000
    1.9496   -0.5336   -2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -0.1527   -0.6326 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5503    1.2689   -0.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    1.7763    0.6708 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9822    1.5019    1.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    2.3320    1.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    1.6450    0.8699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6191    0.3840    1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   -0.3621    0.8899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2983   -0.7042   -0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654   -2.0572   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601   -2.8085   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -4.1562   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -4.9363    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -4.4355    0.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -6.2842   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -7.0561    0.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -6.8672   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -8.1824   -1.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -6.1224   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -4.7798   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683   -4.0784   -1.7292 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.1388   -2.6517   -1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094   -1.9679   -2.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026   -2.6282   -2.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534   -2.0222   -3.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140   -0.7460   -4.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9049   -0.1097   -4.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420   -0.0746   -3.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924   -0.6826   -3.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782    0.4335    0.8913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0073   -0.3042    0.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700    1.7918    0.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9720    2.5709    0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898    2.5409    0.8521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3376    3.7347    0.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033    1.1607    1.0681 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3470    1.4986    0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -0.3637    1.1074 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4650   -0.9802    1.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424   -0.9092   -0.2161 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3810   -2.3209   -0.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -0.0046   -2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -1.6088   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -0.2371   -2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -0.4195    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    2.8584    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    3.3162    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    2.4835    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088    1.4502   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -1.2664    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -2.3221    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209   -3.5784    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396   -6.4862    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -8.5291   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -6.5736   -2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -3.6340   -2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1645   -2.5585   -3.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6701   -0.6872   -5.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    0.9213   -4.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790   -0.1270   -2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145    0.5904    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152    0.3420    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.6674   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255    2.8061    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578    2.8399    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    4.1463   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236    1.5241    2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268    1.8458   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -0.6817    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317   -0.3415    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110   -0.8187   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -2.6505    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 18  2  0
 27 28  1  0
 11 10  1  0
 23 22  1  0
 22 21  2  0
 18 19  1  0
 16 14  2  0
 16 17  1  0
 21 13  1  0
 14 15  1  0
 14 13  1  0
 23 24  1  0
 13 12  2  0
 41 39  1  0
 39 37  1  0
 37  4  1  0
  4  3  1  0
  3  2  1  0
  2 41  1  0
  4  5  1  0
 39 40  1  0
 24 25  2  0
 18 16  1  0
 25 26  1  0
 12 11  1  0
 26 27  2  0
 21 20  1  0
 27 29  1  0
 11 23  2  0
 29 30  2  0
 30 24  1  0
  9  8  1  0
  8  7  1  0
  7 35  1  0
 35 33  1  0
 33 31  1  0
 31  9  1  0
 35 36  1  0
  7  6  1  0
  5  6  1  0
 41 42  1  0
  2  1  1  0
 37 38  1  0
 33 34  1  0
 31 32  1  0
  9 10  1  0
 20 56  1  0
 12 52  1  0
 19 55  1  0
 17 54  1  0
 15 53  1  0
 25 57  1  0
 26 58  1  0
 29 60  1  0
 30 61  1  0
 28 59  1  0
 38 69  1  0
 42 73  1  0
 41 72  1  6
  4 47  1  6
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
 37 68  1  1
 39 70  1  1
 40 71  1  0
  9 51  1  1
 35 66  1  1
 36 67  1  0
 32 63  1  0
 31 62  1  1
  7 50  1  6
  6 48  1  0
  6 49  1  0
 34 65  1  0
 33 64  1  6
M  CHG  1  22   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₁O₁₅

Average Mass

595.5290 Da

Monoisotopic Mass

595.16575 Da

IUPAC Name

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

Traditional Name

5,6,7-trihydroxy-2-(4-hydroxyphenyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-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])=C1[H])C1=C(O[C@@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C2C(O[H])=C(O[H])C(O[H])=C([H])C2=[O+]1

InChI Identifier

InChI=1S/C27H30O15/c1-9-17(30)21(34)23(36)26(39-9)38-8-16-20(33)22(35)24(37)27(42-16)41-15-6-12-14(7-13(29)19(32)18(12)31)40-25(15)10-2-4-11(28)5-3-10/h2-7,9,16-17,20-24,26-27,30,33-37H,8H2,1H3,(H3-,28,29,31,32)/p+1/t9-,16+,17-,20+,21+,22-,23+,24+,26+,27-/m0/s1

InChI Key

XIDHXEBXMRVDTC-RNVNMAQHSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CF₃CO₂D + DMSO-d6(1 : 9), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CF₃CO₂D + DMSO-d6(1 : 9), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CF₃CO₂D + DMSO-d6(1 : 9), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CF₃CO₂D + DMSO-d6(1 : 9), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CF₃CO₂D + DMSO-d6(1 : 9), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CF₃CO₂D + DMSO-d6(1 : 9), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CF₃CO₂D + DMSO-d6(1 : 9), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CF₃CO₂D + DMSO-d6(1 : 9), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CF₃CO₂D + DMSO-d6(1 : 9), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CF₃CO₂D + DMSO-d6(1 : 9), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CF₃CO₂D + DMSO-d6(1 : 9), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CF₃CO₂D + DMSO-d6(1 : 9), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CF₃CO₂D + DMSO-d6(1 : 9), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CF₃CO₂D + DMSO-d6(1 : 9), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CF₃CO₂D + DMSO-d6(1 : 9), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CF₃CO₂D + DMSO-d6(1 : 9), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CF₃CO₂D + DMSO-d6(1 : 9), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CF₃CO₂D + DMSO-d6(1 : 9), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CF₃CO₂D + DMSO-d6(1 : 9), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CF₃CO₂D + DMSO-d6(1 : 9), 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
Alstroemeria	JEOL database	Tatsuzawa, F., et al., Phytochemistry 62, 1239 (2003)
Alstroemeria spp.	Plant	KNApSAcK

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	0.29	ALOGPS
logP	-0.64	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	5.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	252.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	147.13 m³·mol⁻¹	ChemAxon
Polarizability	57.45 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

Tatsuzawa, F., et al. (2003). Tatsuzawa, F., et al., Phytochemistry 62, 1239 (2003) . Phytochem..

Showing NP-Card for 6-hydroxypelargonidin 3-rutinoside. aurantinidin 3-rutinoside. (NP0030705)

MOL for NP0030705 ( 6-hydroxypelargonidin 3-rutinoside. aurantinidin 3-rutinoside.)

3D MOL for NP0030705 ( 6-hydroxypelargonidin 3-rutinoside. aurantinidin 3-rutinoside.)

3D SDF for NP0030705 ( 6-hydroxypelargonidin 3-rutinoside. aurantinidin 3-rutinoside.)

3D-SDF for NP0030705 ( 6-hydroxypelargonidin 3-rutinoside. aurantinidin 3-rutinoside.)

PDB for NP0030705 ( 6-hydroxypelargonidin 3-rutinoside. aurantinidin 3-rutinoside.)

3D PDB for NP0030705 ( 6-hydroxypelargonidin 3-rutinoside. aurantinidin 3-rutinoside.)

SMILES for NP0030705 ( 6-hydroxypelargonidin 3-rutinoside. aurantinidin 3-rutinoside.)

INCHI for NP0030705 ( 6-hydroxypelargonidin 3-rutinoside. aurantinidin 3-rutinoside.)

Structure for NP0030705 ( 6-hydroxypelargonidin 3-rutinoside. aurantinidin 3-rutinoside.)

3D Structure for NP0030705 ( 6-hydroxypelargonidin 3-rutinoside. aurantinidin 3-rutinoside.)