NP-MRD: Showing NP-Card for kaempferol-3-O-[4-beta-D-apiofuranosyl]-alpha-L-rhamnopyranoside-7-O-alph+ (NP0029724)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 21:16:30 UTC

Updated at

2021-06-29 23:57:17 UTC

NP-MRD ID

NP0029724

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kaempferol-3-O-[4-beta-D-apiofuranosyl]-alpha-L-rhamnopyranoside-7-O-alph+

Provided By

JEOL Database JEOL Logo

Description

kaempferol-3-O-[4-beta-D-apiofuranosyl]-alpha-L-rhamnopyranoside-7-O-alph+ is found in Chenopodium murale. kaempferol-3-O-[4-beta-D-apiofuranosyl]-alpha-L-rhamnopyranoside-7-O-alph+ was first documented in 2000 (Gohar, A. A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123163D          

 88 93  0  0  0  0            999 V2000
    3.8065   -0.6987    5.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852   -0.0452    5.0629 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4710    0.4908    3.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315   -0.3877    2.9338 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4233    0.1352    1.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563    0.1764    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.5492   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762    0.6341   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724    0.9976   -2.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    0.3551   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672    0.4441   -2.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266    0.7417   -3.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    0.1621   -1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    0.1983   -2.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084    1.4520   -3.2395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1155    1.2662   -4.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490    0.5579   -4.3132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9375    0.3428   -5.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456    1.3098   -3.4032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3982    0.3797   -3.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5816    0.9322   -2.5276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6899    0.1758   -3.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9901   -0.8354   -2.0852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8228   -0.1468   -0.7440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5646   -1.0866    0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0729    0.6709   -0.3771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8963    1.2432    0.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837    0.7140   -0.9989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6145    1.9364   -0.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    1.8078   -2.1220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4663    2.8237   -1.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620    2.4019   -2.3836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4554    3.6734   -3.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288   -0.2292   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -0.5856    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012    0.0185    1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -0.2906    1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -1.2001    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974   -1.4393    1.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -1.8320    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -1.5307   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534   -0.3026    0.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -0.0124    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296   -0.1026    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6502   -0.5755    3.5251 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2203   -1.8223    3.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6310   -0.5684    5.0595 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6449   -1.4340    5.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664   -1.0108    5.5846 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2718   -1.0327    7.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798   -1.5601    4.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512    0.0079    4.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212   -1.0342    6.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1253    0.8200    5.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -1.3667    2.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011    0.7767   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    0.9981   -3.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    1.9589   -3.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -0.4383   -3.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672   -0.2326   -5.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365    1.3013   -6.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -0.1930   -6.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664    2.1646   -3.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214    1.9780   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2932   -1.6735   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0020   -1.2167   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8358   -0.6083    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2826    1.4717   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9515    0.0207   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1079    1.8267    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824    0.1824   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911    2.4160   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759    0.9864   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331    3.6755   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760    2.6172   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483    3.5178   -4.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    0.7416    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    0.1870    2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156   -1.7405    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229   -2.5583   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -2.0394   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353   -0.3766    2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3302    0.2125    3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3010   -1.7456    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8459    0.4393    5.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8899   -2.0307    4.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   -2.0400    5.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486   -1.3919    7.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 30  1  0  0  0  0
 49 47  1  0  0  0  0
 47 45  1  0  0  0  0
 45  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 49  1  0  0  0  0
  4  5  1  0  0  0  0
 47 48  1  0  0  0  0
 30 19  1  0  0  0  0
 19 17  1  0  0  0  0
  7  6  2  0  0  0  0
 17 16  1  0  0  0  0
  6 44  1  0  0  0  0
 44 43  2  0  0  0  0
 16 15  1  0  0  0  0
 10  8  2  0  0  0  0
  8  7  1  0  0  0  0
 10 43  1  0  0  0  0
 15 32  1  0  0  0  0
 15 14  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 30 31  1  0  0  0  0
 10 11  1  0  0  0  0
 43 42  1  0  0  0  0
 42 34  1  0  0  0  0
 34 13  2  0  0  0  0
 13 11  1  0  0  0  0
 11 12  2  0  0  0  0
 28 24  1  0  0  0  0
  8  9  1  0  0  0  0
  6  5  1  0  0  0  0
 13 14  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 35 36  2  0  0  0  0
 22 21  1  0  0  0  0
 36 37  1  0  0  0  0
 21 28  1  0  0  0  0
 37 38  2  0  0  0  0
 21 20  1  0  0  0  0
 38 40  1  0  0  0  0
 28 29  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
 34 35  1  0  0  0  0
 24 25  1  1  0  0  0
 38 39  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 32 33  1  0  0  0  0
 49 50  1  0  0  0  0
  2  1  1  0  0  0  0
 45 46  1  0  0  0  0
 28 71  1  1  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 21 64  1  1  0  0  0
 29 72  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 33 76  1  0  0  0  0
 32 75  1  1  0  0  0
 17 59  1  1  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 15 58  1  6  0  0  0
 19 63  1  6  0  0  0
 30 73  1  1  0  0  0
 31 74  1  0  0  0  0
 46 84  1  0  0  0  0
 50 88  1  0  0  0  0
 49 87  1  6  0  0  0
  4 55  1  6  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  1  0  0  0
 45 83  1  6  0  0  0
 47 85  1  1  0  0  0
 48 86  1  0  0  0  0
  7 56  1  0  0  0  0
 44 82  1  0  0  0  0
  9 57  1  0  0  0  0
 36 77  1  0  0  0  0
 37 78  1  0  0  0  0
 40 80  1  0  0  0  0
 41 81  1  0  0  0  0
 39 79  1  0  0  0  0
 27 70  1  0  0  0  0
M  END

     RDKit          3D

 88 93  0  0  0  0  0  0  0  0999 V2000
    3.8065   -0.6987    5.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852   -0.0452    5.0629 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4710    0.4908    3.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315   -0.3877    2.9338 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4233    0.1352    1.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563    0.1764    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.5492   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762    0.6341   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724    0.9976   -2.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    0.3551   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672    0.4441   -2.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266    0.7417   -3.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    0.1621   -1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    0.1983   -2.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084    1.4520   -3.2395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1155    1.2662   -4.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490    0.5579   -4.3132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9375    0.3428   -5.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456    1.3098   -3.4032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3982    0.3797   -3.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5816    0.9322   -2.5276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6899    0.1758   -3.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9901   -0.8354   -2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8228   -0.1468   -0.7440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5646   -1.0866    0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0729    0.6709   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8963    1.2432    0.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837    0.7140   -0.9989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6145    1.9364   -0.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    1.8078   -2.1220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4663    2.8237   -1.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620    2.4019   -2.3836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4554    3.6734   -3.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288   -0.2292   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -0.5856    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012    0.0185    1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -0.2906    1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -1.2001    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974   -1.4393    1.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -1.8320    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -1.5307   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534   -0.3026    0.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -0.0124    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296   -0.1026    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6502   -0.5755    3.5251 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2203   -1.8223    3.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6310   -0.5684    5.0595 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6449   -1.4340    5.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664   -1.0108    5.5846 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2718   -1.0327    7.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798   -1.5601    4.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512    0.0079    4.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212   -1.0342    6.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1253    0.8200    5.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -1.3667    2.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011    0.7767   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    0.9981   -3.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    1.9589   -3.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -0.4383   -3.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672   -0.2326   -5.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365    1.3013   -6.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -0.1930   -6.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664    2.1646   -3.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214    1.9780   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2932   -1.6735   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0020   -1.2167   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8358   -0.6083    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2826    1.4717   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9515    0.0207   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1079    1.8267    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824    0.1824   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911    2.4160   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759    0.9864   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331    3.6755   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760    2.6172   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483    3.5178   -4.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    0.7416    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    0.1870    2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156   -1.7405    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229   -2.5583   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -2.0394   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353   -0.3766    2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3302    0.2125    3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3010   -1.7456    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8459    0.4393    5.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8899   -2.0307    4.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   -2.0400    5.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486   -1.3919    7.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 30  1  0
 49 47  1  0
 47 45  1  0
 45  4  1  0
  4  3  1  0
  3  2  1  0
  2 49  1  0
  4  5  1  0
 47 48  1  0
 30 19  1  0
 19 17  1  0
  7  6  2  0
 17 16  1  0
  6 44  1  0
 44 43  2  0
 16 15  1  0
 10  8  2  0
  8  7  1  0
 10 43  1  0
 15 32  1  0
 15 14  1  0
 17 18  1  0
 19 20  1  0
 30 31  1  0
 10 11  1  0
 43 42  1  0
 42 34  1  0
 34 13  2  0
 13 11  1  0
 11 12  2  0
 28 24  1  0
  8  9  1  0
  6  5  1  0
 13 14  1  0
 24 23  1  0
 23 22  1  0
 35 36  2  0
 22 21  1  0
 36 37  1  0
 21 28  1  0
 37 38  2  0
 21 20  1  0
 38 40  1  0
 28 29  1  0
 40 41  2  0
 41 35  1  0
 34 35  1  0
 24 25  1  1
 38 39  1  0
 24 26  1  0
 26 27  1  0
 32 33  1  0
 49 50  1  0
  2  1  1  0
 45 46  1  0
 28 71  1  1
 23 65  1  0
 23 66  1  0
 21 64  1  1
 29 72  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 33 76  1  0
 32 75  1  1
 17 59  1  1
 18 60  1  0
 18 61  1  0
 18 62  1  0
 15 58  1  6
 19 63  1  6
 30 73  1  1
 31 74  1  0
 46 84  1  0
 50 88  1  0
 49 87  1  6
  4 55  1  6
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  1
 45 83  1  6
 47 85  1  1
 48 86  1  0
  7 56  1  0
 44 82  1  0
  9 57  1  0
 36 77  1  0
 37 78  1  0
 40 80  1  0
 41 81  1  0
 39 79  1  0
 27 70  1  0
M  END


  Mrv1652306192123163D          

 88 93  0  0  0  0            999 V2000
    3.8065   -0.6987    5.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852   -0.0452    5.0629 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4710    0.4908    3.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315   -0.3877    2.9338 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4233    0.1352    1.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563    0.1764    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.5492   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762    0.6341   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724    0.9976   -2.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    0.3551   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672    0.4441   -2.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266    0.7417   -3.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    0.1621   -1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    0.1983   -2.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084    1.4520   -3.2395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1155    1.2662   -4.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490    0.5579   -4.3132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9375    0.3428   -5.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456    1.3098   -3.4032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3982    0.3797   -3.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5816    0.9322   -2.5276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6899    0.1758   -3.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9901   -0.8354   -2.0852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8228   -0.1468   -0.7440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5646   -1.0866    0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0729    0.6709   -0.3771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8963    1.2432    0.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837    0.7140   -0.9989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6145    1.9364   -0.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    1.8078   -2.1220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4663    2.8237   -1.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620    2.4019   -2.3836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4554    3.6734   -3.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288   -0.2292   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -0.5856    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012    0.0185    1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -0.2906    1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -1.2001    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974   -1.4393    1.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -1.8320    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -1.5307   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534   -0.3026    0.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -0.0124    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296   -0.1026    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6502   -0.5755    3.5251 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2203   -1.8223    3.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6310   -0.5684    5.0595 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6449   -1.4340    5.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664   -1.0108    5.5846 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2718   -1.0327    7.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798   -1.5601    4.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512    0.0079    4.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212   -1.0342    6.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1253    0.8200    5.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -1.3667    2.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011    0.7767   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    0.9981   -3.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    1.9589   -3.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -0.4383   -3.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672   -0.2326   -5.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365    1.3013   -6.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -0.1930   -6.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664    2.1646   -3.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214    1.9780   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2932   -1.6735   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0020   -1.2167   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8358   -0.6083    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2826    1.4717   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9515    0.0207   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1079    1.8267    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824    0.1824   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911    2.4160   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759    0.9864   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331    3.6755   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760    2.6172   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483    3.5178   -4.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    0.7416    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    0.1870    2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156   -1.7405    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229   -2.5583   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -2.0394   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353   -0.3766    2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3302    0.2125    3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3010   -1.7456    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8459    0.4393    5.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8899   -2.0307    4.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   -2.0400    5.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486   -1.3919    7.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 30  1  0  0  0  0
 49 47  1  0  0  0  0
 47 45  1  0  0  0  0
 45  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 49  1  0  0  0  0
  4  5  1  0  0  0  0
 47 48  1  0  0  0  0
 30 19  1  0  0  0  0
 19 17  1  0  0  0  0
  7  6  2  0  0  0  0
 17 16  1  0  0  0  0
  6 44  1  0  0  0  0
 44 43  2  0  0  0  0
 16 15  1  0  0  0  0
 10  8  2  0  0  0  0
  8  7  1  0  0  0  0
 10 43  1  0  0  0  0
 15 32  1  0  0  0  0
 15 14  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 30 31  1  0  0  0  0
 10 11  1  0  0  0  0
 43 42  1  0  0  0  0
 42 34  1  0  0  0  0
 34 13  2  0  0  0  0
 13 11  1  0  0  0  0
 11 12  2  0  0  0  0
 28 24  1  0  0  0  0
  8  9  1  0  0  0  0
  6  5  1  0  0  0  0
 13 14  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 35 36  2  0  0  0  0
 22 21  1  0  0  0  0
 36 37  1  0  0  0  0
 21 28  1  0  0  0  0
 37 38  2  0  0  0  0
 21 20  1  0  0  0  0
 38 40  1  0  0  0  0
 28 29  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
 34 35  1  0  0  0  0
 24 25  1  1  0  0  0
 38 39  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 32 33  1  0  0  0  0
 49 50  1  0  0  0  0
  2  1  1  0  0  0  0
 45 46  1  0  0  0  0
 28 71  1  1  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 21 64  1  1  0  0  0
 29 72  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 33 76  1  0  0  0  0
 32 75  1  1  0  0  0
 17 59  1  1  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 15 58  1  6  0  0  0
 19 63  1  6  0  0  0
 30 73  1  1  0  0  0
 31 74  1  0  0  0  0
 46 84  1  0  0  0  0
 50 88  1  0  0  0  0
 49 87  1  6  0  0  0
  4 55  1  6  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  1  0  0  0
 45 83  1  6  0  0  0
 47 85  1  1  0  0  0
 48 86  1  0  0  0  0
  7 56  1  0  0  0  0
 44 82  1  0  0  0  0
  9 57  1  0  0  0  0
 36 77  1  0  0  0  0
 37 78  1  0  0  0  0
 40 80  1  0  0  0  0
 41 81  1  0  0  0  0
 39 79  1  0  0  0  0
 27 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029724

> <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])[H])[C@@]([H])(O[C@@]3([H])OC([H])([H])[C@](O[H])(C([H])([H])O[H])[C@]3([H])O[H])[C@]([H])(O[H])[C@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(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])=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O18/c1-11-19(36)21(38)23(40)29(45-11)47-15-7-16(35)18-17(8-15)48-26(13-3-5-14(34)6-4-13)27(20(18)37)50-30-24(41)22(39)25(12(2)46-30)49-31-28(42)32(43,9-33)10-44-31/h3-8,11-12,19,21-25,28-31,33-36,38-43H,9-10H2,1-2H3/t11-,12+,19-,21+,22+,23+,24-,25+,28+,29-,30+,31+,32+/m0/s1

> <INCHI_KEY>
ACJZLOBTPAETBY-SMUBJNQPSA-N

> <FORMULA>
C32H38O18

> <MOLECULAR_WEIGHT>
710.638

> <EXACT_MASS>
710.205814384

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
68.85120822426563

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3S,4R,5S,6R)-5-{[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-1.292017194333332

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.55659534976699

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.083343666027445

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676830453386204

> <JCHEM_POLAR_SURFACE_AREA>
283.97999999999996

> <JCHEM_REFRACTIVITY>
163.02179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4R,5S,6R)-5-{[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 93  0  0  0  0  0  0  0  0999 V2000
    3.8065   -0.6987    5.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852   -0.0452    5.0629 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4710    0.4908    3.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315   -0.3877    2.9338 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4233    0.1352    1.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563    0.1764    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.5492   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762    0.6341   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724    0.9976   -2.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    0.3551   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672    0.4441   -2.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266    0.7417   -3.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    0.1621   -1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    0.1983   -2.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084    1.4520   -3.2395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1155    1.2662   -4.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490    0.5579   -4.3132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9375    0.3428   -5.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456    1.3098   -3.4032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3982    0.3797   -3.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5816    0.9322   -2.5276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6899    0.1758   -3.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9901   -0.8354   -2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8228   -0.1468   -0.7440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5646   -1.0866    0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0729    0.6709   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8963    1.2432    0.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837    0.7140   -0.9989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6145    1.9364   -0.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    1.8078   -2.1220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4663    2.8237   -1.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620    2.4019   -2.3836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4554    3.6734   -3.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288   -0.2292   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -0.5856    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012    0.0185    1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -0.2906    1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -1.2001    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974   -1.4393    1.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -1.8320    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -1.5307   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534   -0.3026    0.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -0.0124    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296   -0.1026    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6502   -0.5755    3.5251 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2203   -1.8223    3.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6310   -0.5684    5.0595 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6449   -1.4340    5.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664   -1.0108    5.5846 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2718   -1.0327    7.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798   -1.5601    4.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512    0.0079    4.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212   -1.0342    6.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1253    0.8200    5.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -1.3667    2.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011    0.7767   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    0.9981   -3.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    1.9589   -3.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -0.4383   -3.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672   -0.2326   -5.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365    1.3013   -6.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -0.1930   -6.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664    2.1646   -3.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214    1.9780   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2932   -1.6735   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0020   -1.2167   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8358   -0.6083    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2826    1.4717   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9515    0.0207   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1079    1.8267    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824    0.1824   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911    2.4160   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759    0.9864   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331    3.6755   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760    2.6172   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483    3.5178   -4.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    0.7416    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    0.1870    2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156   -1.7405    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229   -2.5583   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -2.0394   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353   -0.3766    2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3302    0.2125    3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3010   -1.7456    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8459    0.4393    5.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8899   -2.0307    4.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   -2.0400    5.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486   -1.3919    7.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 30  1  0
 49 47  1  0
 47 45  1  0
 45  4  1  0
  4  3  1  0
  3  2  1  0
  2 49  1  0
  4  5  1  0
 47 48  1  0
 30 19  1  0
 19 17  1  0
  7  6  2  0
 17 16  1  0
  6 44  1  0
 44 43  2  0
 16 15  1  0
 10  8  2  0
  8  7  1  0
 10 43  1  0
 15 32  1  0
 15 14  1  0
 17 18  1  0
 19 20  1  0
 30 31  1  0
 10 11  1  0
 43 42  1  0
 42 34  1  0
 34 13  2  0
 13 11  1  0
 11 12  2  0
 28 24  1  0
  8  9  1  0
  6  5  1  0
 13 14  1  0
 24 23  1  0
 23 22  1  0
 35 36  2  0
 22 21  1  0
 36 37  1  0
 21 28  1  0
 37 38  2  0
 21 20  1  0
 38 40  1  0
 28 29  1  0
 40 41  2  0
 41 35  1  0
 34 35  1  0
 24 25  1  1
 38 39  1  0
 24 26  1  0
 26 27  1  0
 32 33  1  0
 49 50  1  0
  2  1  1  0
 45 46  1  0
 28 71  1  1
 23 65  1  0
 23 66  1  0
 21 64  1  1
 29 72  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 33 76  1  0
 32 75  1  1
 17 59  1  1
 18 60  1  0
 18 61  1  0
 18 62  1  0
 15 58  1  6
 19 63  1  6
 30 73  1  1
 31 74  1  0
 46 84  1  0
 50 88  1  0
 49 87  1  6
  4 55  1  6
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  1
 45 83  1  6
 47 85  1  1
 48 86  1  0
  7 56  1  0
 44 82  1  0
  9 57  1  0
 36 77  1  0
 37 78  1  0
 40 80  1  0
 41 81  1  0
 39 79  1  0
 27 70  1  0
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       3.807  -0.699   5.057  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.185  -0.045   5.063  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.471   0.491   3.759  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.231  -0.388   2.934  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.423   0.135   1.610  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.356   0.176   0.759  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.672   0.549  -0.551  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.676   0.634  -1.522  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.072   0.998  -2.780  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.349   0.355  -1.190  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.267   0.444  -2.177  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.527   0.742  -3.339  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.882   0.162  -1.704  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.176   0.198  -2.594  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.408   1.452  -3.240  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.115   1.266  -4.481  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.349   0.558  -4.313  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.938   0.343  -5.707  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.346   1.310  -3.403  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.398   0.380  -3.103  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.582   0.932  -2.528  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.690   0.176  -3.054  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.990  -0.835  -2.085  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.823  -0.147  -0.744  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.565  -1.087   0.315  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.073   0.671  -0.377  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.896   1.243   0.924  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.584   0.714  -0.999  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.614   1.936  -0.251  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.649   1.808  -2.122  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.466   2.824  -1.497  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.262   2.402  -2.384  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.455   3.673  -3.042  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.729  -0.229  -0.422  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.585  -0.586   0.155  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.001   0.019   1.352  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.243  -0.291   1.910  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.077  -1.200   1.274  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.297  -1.439   1.831  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.679  -1.832   0.102  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.430  -1.531  -0.451  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.753  -0.303   0.508  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.032  -0.012   0.111  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.030  -0.103   1.087  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.650  -0.576   3.525  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.220  -1.822   3.070  0.00  0.00           O+0
HETATM   47  C   UNK     0       7.631  -0.568   5.059  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.645  -1.434   5.595  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.266  -1.011   5.585  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.272  -1.033   7.013  0.00  0.00           O+0
HETATM   51  H   UNK     0       3.780  -1.560   4.381  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.051   0.008   4.697  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.521  -1.034   6.059  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.125   0.820   5.735  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.739  -1.367   2.852  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.701   0.777  -0.820  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.283   0.998  -3.368  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.520   1.959  -3.517  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.142  -0.438  -3.901  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.867  -0.233  -5.669  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.136   1.301  -6.199  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.224  -0.193  -6.342  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.766   2.165  -3.949  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.721   1.978  -2.821  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.293  -1.674  -2.208  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.002  -1.217  -2.253  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.836  -0.608   1.132  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.283   1.472  -1.094  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.951   0.021  -0.314  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.108   1.827   0.842  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.682   0.182  -0.684  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.791   2.416  -0.506  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.576   0.986  -1.407  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.133   3.676  -1.861  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.776   2.617  -1.426  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.348   3.518  -4.004  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.366   0.742   1.859  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.565   0.187   2.832  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.916  -1.740   1.133  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.323  -2.558  -0.385  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.125  -2.039  -1.364  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.735  -0.377   2.094  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.330   0.213   3.179  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.301  -1.746   2.099  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.846   0.439   5.435  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.890  -2.031   4.855  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.069  -2.040   5.260  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.149  -1.392   7.263  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    3   49    1   54                                             
CONECT    3    4    2                                                       
CONECT    4   45    3    5   55                                             
CONECT    5    4    6                                                       
CONECT    6    7   44    5                                                  
CONECT    7    6    8   56                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8   57                                                       
CONECT   10    8   43   11                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11                                                            
CONECT   13   34   11   14                                                  
CONECT   14   15   13                                                       
CONECT   15   16   32   14   58                                             
CONECT   16   17   15                                                       
CONECT   17   19   16   18   59                                             
CONECT   18   17   60   61   62                                             
CONECT   19   30   17   20   63                                             
CONECT   20   19   21                                                       
CONECT   21   22   28   20   64                                             
CONECT   22   23   21                                                       
CONECT   23   24   22   65   66                                             
CONECT   24   28   23   25   26                                             
CONECT   25   24   67                                                       
CONECT   26   24   27   68   69                                             
CONECT   27   26   70                                                       
CONECT   28   24   21   29   71                                             
CONECT   29   28   72                                                       
CONECT   30   32   19   31   73                                             
CONECT   31   30   74                                                       
CONECT   32   30   15   33   75                                             
CONECT   33   32   76                                                       
CONECT   34   42   13   35                                                  
CONECT   35   36   41   34                                                  
CONECT   36   35   37   77                                                  
CONECT   37   36   38   78                                                  
CONECT   38   37   40   39                                                  
CONECT   39   38   79                                                       
CONECT   40   38   41   80                                                  
CONECT   41   40   35   81                                                  
CONECT   42   43   34                                                       
CONECT   43   44   10   42                                                  
CONECT   44    6   43   82                                                  
CONECT   45   47    4   46   83                                             
CONECT   46   45   84                                                       
CONECT   47   49   45   48   85                                             
CONECT   48   47   86                                                       
CONECT   49   47    2   50   87                                             
CONECT   50   49   88                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    4                                                            
CONECT   56    7                                                            
CONECT   57    9                                                            
CONECT   58   15                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   21                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   39                                                            
CONECT   80   40                                                            
CONECT   81   41                                                            
CONECT   82   44                                                            
CONECT   83   45                                                            
CONECT   84   46                                                            
CONECT   85   47                                                            
CONECT   86   48                                                            
CONECT   87   49                                                            
CONECT   88   50                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  186    0
END

RDKit          3D

88 93  0  0  0  0  0  0  0  0999 V2000
    3.8065   -0.6987    5.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852   -0.0452    5.0629 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4710    0.4908    3.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315   -0.3877    2.9338 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4233    0.1352    1.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563    0.1764    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.5492   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762    0.6341   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724    0.9976   -2.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    0.3551   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672    0.4441   -2.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266    0.7417   -3.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    0.1621   -1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    0.1983   -2.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084    1.4520   -3.2395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1155    1.2662   -4.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490    0.5579   -4.3132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9375    0.3428   -5.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456    1.3098   -3.4032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3982    0.3797   -3.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5816    0.9322   -2.5276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6899    0.1758   -3.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9901   -0.8354   -2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8228   -0.1468   -0.7440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5646   -1.0866    0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0729    0.6709   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8963    1.2432    0.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837    0.7140   -0.9989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6145    1.9364   -0.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    1.8078   -2.1220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4663    2.8237   -1.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620    2.4019   -2.3836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4554    3.6734   -3.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288   -0.2292   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -0.5856    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012    0.0185    1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -0.2906    1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -1.2001    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974   -1.4393    1.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -1.8320    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -1.5307   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534   -0.3026    0.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -0.0124    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296   -0.1026    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6502   -0.5755    3.5251 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2203   -1.8223    3.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6310   -0.5684    5.0595 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6449   -1.4340    5.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664   -1.0108    5.5846 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2718   -1.0327    7.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798   -1.5601    4.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512    0.0079    4.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212   -1.0342    6.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1253    0.8200    5.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -1.3667    2.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011    0.7767   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    0.9981   -3.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    1.9589   -3.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -0.4383   -3.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672   -0.2326   -5.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365    1.3013   -6.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -0.1930   -6.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664    2.1646   -3.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214    1.9780   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2932   -1.6735   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0020   -1.2167   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8358   -0.6083    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2826    1.4717   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9515    0.0207   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1079    1.8267    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824    0.1824   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911    2.4160   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759    0.9864   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331    3.6755   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760    2.6172   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483    3.5178   -4.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    0.7416    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    0.1870    2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156   -1.7405    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229   -2.5583   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -2.0394   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353   -0.3766    2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3302    0.2125    3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3010   -1.7456    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8459    0.4393    5.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8899   -2.0307    4.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   -2.0400    5.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486   -1.3919    7.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 30  1  0
 49 47  1  0
 47 45  1  0
 45  4  1  0
  4  3  1  0
  3  2  1  0
  2 49  1  0
  4  5  1  0
 47 48  1  0
 30 19  1  0
 19 17  1  0
  7  6  2  0
 17 16  1  0
  6 44  1  0
 44 43  2  0
 16 15  1  0
 10  8  2  0
  8  7  1  0
 10 43  1  0
 15 32  1  0
 15 14  1  0
 17 18  1  0
 19 20  1  0
 30 31  1  0
 10 11  1  0
 43 42  1  0
 42 34  1  0
 34 13  2  0
 13 11  1  0
 11 12  2  0
 28 24  1  0
  8  9  1  0
  6  5  1  0
 13 14  1  0
 24 23  1  0
 23 22  1  0
 35 36  2  0
 22 21  1  0
 36 37  1  0
 21 28  1  0
 37 38  2  0
 21 20  1  0
 38 40  1  0
 28 29  1  0
 40 41  2  0
 41 35  1  0
 34 35  1  0
 24 25  1  1
 38 39  1  0
 24 26  1  0
 26 27  1  0
 32 33  1  0
 49 50  1  0
  2  1  1  0
 45 46  1  0
 28 71  1  1
 23 65  1  0
 23 66  1  0
 21 64  1  1
 29 72  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 33 76  1  0
 32 75  1  1
 17 59  1  1
 18 60  1  0
 18 61  1  0
 18 62  1  0
 15 58  1  6
 19 63  1  6
 30 73  1  1
 31 74  1  0
 46 84  1  0
 50 88  1  0
 49 87  1  6
  4 55  1  6
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  1
 45 83  1  6
 47 85  1  1
 48 86  1  0
  7 56  1  0
 44 82  1  0
  9 57  1  0
 36 77  1  0
 37 78  1  0
 40 80  1  0
 41 81  1  0
 39 79  1  0
 27 70  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₈O₁₈

Average Mass

710.6380 Da

Monoisotopic Mass

710.20581 Da

IUPAC Name

3-{[(2R,3S,4R,5S,6R)-5-{[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

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])[H])[C@@]([H])(O[C@@]3([H])OC([H])([H])[C@](O[H])(C([H])([H])O[H])[C@]3([H])O[H])[C@]([H])(O[H])[C@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(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])=C2O1

InChI Identifier

InChI=1S/C32H38O18/c1-11-19(36)21(38)23(40)29(45-11)47-15-7-16(35)18-17(8-15)48-26(13-3-5-14(34)6-4-13)27(20(18)37)50-30-24(41)22(39)25(12(2)46-30)49-31-28(42)32(43,9-33)10-44-31/h3-8,11-12,19,21-25,28-31,33-36,38-43H,9-10H2,1-2H3/t11-,12+,19-,21+,22+,23+,24-,25+,28+,29-,30+,31+,32+/m0/s1

InChI Key

ACJZLOBTPAETBY-SMUBJNQPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Chenopodiastrum murale	JEOL database	Gohar, A. A., et al, Phytochemistry 53, 299(2000)

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	-0.08	ALOGPS
logP	-1.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	283.98 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	163.02 m³·mol⁻¹	ChemAxon
Polarizability	68.85 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Gohar, A. A., et al. (2000). Gohar, A. A., et al, Phytochemistry 53, 299(2000). Phytochem..

Showing NP-Card for kaempferol-3-O-[4-beta-D-apiofuranosyl]-alpha-L-rhamnopyranoside-7-O-alph+ (NP0029724)

MOL for NP0029724 (kaempferol-3-O-[4-beta-D-apiofuranosyl]-alpha-L-rhamnopyranoside-7-O-alph+)

3D MOL for NP0029724 (kaempferol-3-O-[4-beta-D-apiofuranosyl]-alpha-L-rhamnopyranoside-7-O-alph+)

3D SDF for NP0029724 (kaempferol-3-O-[4-beta-D-apiofuranosyl]-alpha-L-rhamnopyranoside-7-O-alph+)

3D-SDF for NP0029724 (kaempferol-3-O-[4-beta-D-apiofuranosyl]-alpha-L-rhamnopyranoside-7-O-alph+)

PDB for NP0029724 (kaempferol-3-O-[4-beta-D-apiofuranosyl]-alpha-L-rhamnopyranoside-7-O-alph+)

3D PDB for NP0029724 (kaempferol-3-O-[4-beta-D-apiofuranosyl]-alpha-L-rhamnopyranoside-7-O-alph+)

SMILES for NP0029724 (kaempferol-3-O-[4-beta-D-apiofuranosyl]-alpha-L-rhamnopyranoside-7-O-alph+)

INCHI for NP0029724 (kaempferol-3-O-[4-beta-D-apiofuranosyl]-alpha-L-rhamnopyranoside-7-O-alph+)

Structure for NP0029724 (kaempferol-3-O-[4-beta-D-apiofuranosyl]-alpha-L-rhamnopyranoside-7-O-alph+)

3D Structure for NP0029724 (kaempferol-3-O-[4-beta-D-apiofuranosyl]-alpha-L-rhamnopyranoside-7-O-alph+)