NP-MRD: Showing NP-Card for Manghaslin (NP0030623)

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Record Information

Version

2.0

Created at

2021-06-19 21:55:49 UTC

Updated at

2021-06-29 23:58:43 UTC

NP-MRD ID

NP0030623

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Manghaslin

Provided By

JEOL Database JEOL Logo

Description

Quercetin 3-O-2(g)-rhamnosyl-rutinoside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Manghaslin is found in Alangium platanifolium, Asclepias curassavica , Calendula officinalis , Carica papaya , Cerbera manghas , Chenopodium album, Chenopodium pallidicaule, Clitoria ternatea, Cyclamen persicum, Diospyros cathayensis, Fraxinus americana, Galega officinalis, Ginkgo biloba , Glycine max , Humulus lupulus , Lysimachia fortunei, Lysimachia nummularia , Nicotiana spp., Onobrychis viciifolia, Opunitia dillenii HAW., Opuntia stricta, Primula officinalis , Ribes rubrum , Solanum spp., Styphnolobium japonicum, Typha spp. and Viburnum dilatum. Manghaslin was first documented in 2003 (Kazuma, K., et al.). Based on a literature review very few articles have been published on Quercetin 3-O-2(g)-rhamnosyl-rutinoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306192123553D          

 93 98  0  0  0  0            999 V2000
    4.0981    1.4300    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406   -0.0006    0.6533 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9687   -0.5113    1.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -0.1743    2.4176 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2970   -0.5783    2.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200    0.2519    2.0617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7396   -0.6077    1.3417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0620   -1.3902    0.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079   -2.0384   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981   -1.8750   -1.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906   -0.9559   -2.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -1.2350   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -0.3421   -2.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    0.8331   -3.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.7194   -4.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    1.1224   -3.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852    2.3129   -4.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534    0.2267   -3.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116   -2.4676   -2.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -3.3056   -2.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -3.8763   -3.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453   -4.7375   -3.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2141   -5.2728   -3.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764   -5.0394   -1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623   -4.4666   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355   -4.8023    0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267   -3.5961   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549   -2.9727   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -3.2416    1.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336    0.2385    0.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    1.0346    1.6990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5060    1.8757    0.9524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9976    2.9873    0.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    2.6283   -0.9746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8645    2.7239   -0.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    4.0547   -0.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1017    3.9609   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    4.9876   -1.6731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3469    6.3472   -1.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309    4.9619   -1.9367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5136    5.7238   -3.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205    3.5309   -2.1455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2067    3.0622   -3.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156    1.9096    2.5446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2396    2.5330    3.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    1.0716    3.1436 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5309    1.9555    3.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832   -0.8855    3.4068 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7873   -0.0364    4.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345   -1.2020    2.7565 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9407   -1.3151    3.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193   -0.1128    1.7516 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6086   -0.4157    1.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330    1.7829   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193    2.1190    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049    1.4904   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338   -0.6166   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    0.9115    2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    0.9212    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030   -1.2830    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241   -2.1455   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527   -0.5560   -2.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    2.4310   -4.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    2.4373   -3.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155    0.4454   -3.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -3.6533   -4.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8803   -5.8576   -3.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4743   -5.7108   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744   -4.3555    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0015    0.3463    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0988    1.2412    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997    2.3010    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834    1.5919   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628    4.4399    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    3.5776   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    4.9303    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    3.2584    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    4.6736   -2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    6.3846   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718    5.4417   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    6.5878   -2.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133    3.5257   -2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520    3.7912   -4.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    2.7122    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572    2.9728    4.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    0.4141    3.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    1.3808    4.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378   -1.8092    3.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102   -0.3809    4.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906   -2.1700    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973   -1.1917    3.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387    0.8388    2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5181   -1.1878    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0
 25 27  2  0  0  0  0
 13 14  1  0  0  0  0
 42 34  1  0  0  0  0
 14 16  2  0  0  0  0
 20 21  2  0  0  0  0
 16 18  1  0  0  0  0
 18 11  2  0  0  0  0
 21 22  1  0  0  0  0
 14 15  1  0  0  0  0
 20 27  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  1  0  0  0  0
 20 19  1  0  0  0  0
 27 28  1  0  0  0  0
 28  9  1  0  0  0  0
  7  6  1  0  0  0  0
  6 46  1  0  0  0  0
 46 44  1  0  0  0  0
 44 31  1  0  0  0  0
 31 30  1  0  0  0  0
 30  7  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
  9 10  2  0  0  0  0
 33 32  1  0  0  0  0
  9  8  1  0  0  0  0
 10 19  1  0  0  0  0
 16 17  1  0  0  0  0
 40 41  1  0  0  0  0
 10 11  1  0  0  0  0
 28 29  2  0  0  0  0
 38 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 40 42  1  0  0  0  0
 11 12  1  0  0  0  0
 24 25  1  0  0  0  0
 52 50  1  0  0  0  0
 50 48  1  0  0  0  0
 48  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 52  1  0  0  0  0
  4  5  1  0  0  0  0
 50 51  1  0  0  0  0
  6  5  1  0  0  0  0
 34 33  1  0  0  0  0
 38 39  1  0  0  0  0
 42 43  1  0  0  0  0
 36 37  1  0  0  0  0
 31 32  1  0  0  0  0
  7  8  1  0  0  0  0
 52 53  1  0  0  0  0
  2  1  1  0  0  0  0
 48 49  1  0  0  0  0
 43 83  1  0  0  0  0
 39 79  1  0  0  0  0
 38 78  1  6  0  0  0
 34 73  1  6  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 36 74  1  1  0  0  0
 42 82  1  6  0  0  0
 40 80  1  1  0  0  0
 41 81  1  0  0  0  0
 24 68  1  0  0  0  0
 21 66  1  0  0  0  0
 23 67  1  0  0  0  0
 26 69  1  0  0  0  0
 12 61  1  0  0  0  0
 13 62  1  0  0  0  0
 18 65  1  0  0  0  0
 15 63  1  0  0  0  0
  7 60  1  1  0  0  0
 44 84  1  6  0  0  0
 45 85  1  0  0  0  0
 46 86  1  1  0  0  0
 47 87  1  0  0  0  0
  6 59  1  6  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 31 70  1  1  0  0  0
 17 64  1  0  0  0  0
 49 89  1  0  0  0  0
 53 93  1  0  0  0  0
 52 92  1  1  0  0  0
  4 58  1  6  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  2 57  1  6  0  0  0
 48 88  1  1  0  0  0
 50 90  1  6  0  0  0
 51 91  1  0  0  0  0
M  END

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
    4.0981    1.4300    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406   -0.0006    0.6533 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9687   -0.5113    1.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -0.1743    2.4176 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2970   -0.5783    2.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200    0.2519    2.0617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7396   -0.6077    1.3417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0620   -1.3902    0.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079   -2.0384   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981   -1.8750   -1.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906   -0.9559   -2.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -1.2350   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -0.3421   -2.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    0.8331   -3.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.7194   -4.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    1.1224   -3.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852    2.3129   -4.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534    0.2267   -3.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116   -2.4676   -2.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -3.3056   -2.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -3.8763   -3.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453   -4.7375   -3.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2141   -5.2728   -3.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764   -5.0394   -1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623   -4.4666   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355   -4.8023    0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267   -3.5961   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549   -2.9727   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -3.2416    1.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336    0.2385    0.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    1.0346    1.6990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5060    1.8757    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976    2.9873    0.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    2.6283   -0.9746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8645    2.7239   -0.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    4.0547   -0.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1017    3.9609   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    4.9876   -1.6731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3469    6.3472   -1.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309    4.9619   -1.9367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5136    5.7238   -3.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205    3.5309   -2.1455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2067    3.0622   -3.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156    1.9096    2.5446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2396    2.5330    3.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    1.0716    3.1436 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5309    1.9555    3.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832   -0.8855    3.4068 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652306192123553D          

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  2 57  1  6  0  0  0
 48 88  1  1  0  0  0
 50 90  1  6  0  0  0
 51 91  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030623

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([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(OC2=C1[H])C1=C([H])C(O[H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1

> <INCHI_KEY>
HKNBJSRIYRDSLB-MAWNCODISA-N

> <FORMULA>
C33H40O20

> <MOLECULAR_WEIGHT>
756.6587

> <EXACT_MASS>
756.21129372

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
71.03092329756568

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-1.592686653999999

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.8725066416917775

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3724040049384385

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067042170996

> <JCHEM_POLAR_SURFACE_AREA>
324.44

> <JCHEM_REFRACTIVITY>
171.01470000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
    4.0981    1.4300    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406   -0.0006    0.6533 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9687   -0.5113    1.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -0.1743    2.4176 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2970   -0.5783    2.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200    0.2519    2.0617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7396   -0.6077    1.3417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0620   -1.3902    0.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079   -2.0384   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981   -1.8750   -1.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906   -0.9559   -2.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -1.2350   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -0.3421   -2.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    0.8331   -3.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.7194   -4.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2852    2.3129   -4.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6116   -2.4676   -2.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -3.3056   -2.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -3.8763   -3.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453   -4.7375   -3.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2141   -5.2728   -3.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764   -5.0394   -1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623   -4.4666   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3998    4.0547   -0.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1017    3.9609   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    4.9876   -1.6731 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2067    3.0622   -3.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156    1.9096    2.5446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2396    2.5330    3.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    1.0716    3.1436 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5309    1.9555    3.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832   -0.8855    3.4068 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7873   -0.0364    4.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345   -1.2020    2.7565 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9407   -1.3151    3.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193   -0.1128    1.7516 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6086   -0.4157    1.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5338   -0.6166   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    0.9115    2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9241   -2.1455   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527   -0.5560   -2.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    2.4310   -4.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3155    0.4454   -3.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -3.6533   -4.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8803   -5.8576   -3.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4743   -5.7108   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744   -4.3555    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0015    0.3463    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0988    1.2412    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997    2.3010    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834    1.5919   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628    4.4399    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    3.5776   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    4.9303    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    3.2584    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    4.6736   -2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    6.3846   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718    5.4417   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    6.5878   -2.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1757    1.3808    4.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378   -1.8092    3.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102   -0.3809    4.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906   -2.1700    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973   -1.1917    3.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387    0.8388    2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5181   -1.1878    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
 25 27  2  0
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 14 16  2  0
 20 21  2  0
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 21 22  1  0
 14 15  1  0
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 34 35  1  0
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 20 19  1  0
 27 28  1  0
 28  9  1  0
  7  6  1  0
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 31 30  1  0
 30  7  1  0
 44 45  1  0
 46 47  1  0
  9 10  2  0
 33 32  1  0
  9  8  1  0
 10 19  1  0
 16 17  1  0
 40 41  1  0
 10 11  1  0
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 25 26  1  0
 40 42  1  0
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 24 25  1  0
 52 50  1  0
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 48  4  1  0
  4  3  1  0
  3  2  1  0
  2 52  1  0
  4  5  1  0
 50 51  1  0
  6  5  1  0
 34 33  1  0
 38 39  1  0
 42 43  1  0
 36 37  1  0
 31 32  1  0
  7  8  1  0
 52 53  1  0
  2  1  1  0
 48 49  1  0
 43 83  1  0
 39 79  1  0
 38 78  1  6
 34 73  1  6
 37 75  1  0
 37 76  1  0
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 36 74  1  1
 42 82  1  6
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 41 81  1  0
 24 68  1  0
 21 66  1  0
 23 67  1  0
 26 69  1  0
 12 61  1  0
 13 62  1  0
 18 65  1  0
 15 63  1  0
  7 60  1  1
 44 84  1  6
 45 85  1  0
 46 86  1  1
 47 87  1  0
  6 59  1  6
 32 71  1  0
 32 72  1  0
 31 70  1  1
 17 64  1  0
 49 89  1  0
 53 93  1  0
 52 92  1  1
  4 58  1  6
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  6
 48 88  1  1
 50 90  1  6
 51 91  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       4.098   1.430   0.141  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.241  -0.001   0.653  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.969  -0.511   1.075  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.638  -0.174   2.418  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.297  -0.578   2.715  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.320   0.252   2.062  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.740  -0.608   1.342  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.062  -1.390   0.345  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.908  -2.038  -0.539  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.798  -1.875  -1.870  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.191  -0.956  -2.454  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.566  -1.235  -2.404  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.490  -0.342  -2.954  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.033   0.833  -3.531  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.934   1.719  -4.049  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.673   1.122  -3.578  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.285   2.313  -4.129  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.253   0.227  -3.061  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.612  -2.468  -2.819  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.607  -3.306  -2.392  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.418  -3.876  -3.374  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.445  -4.737  -3.001  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.214  -5.273  -3.991  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.676  -5.039  -1.662  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.862  -4.467  -0.687  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.136  -4.802   0.612  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.827  -3.596  -1.049  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.955  -2.973  -0.044  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.114  -3.242   1.144  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.734   0.239   0.746  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.449   1.035   1.699  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.506   1.876   0.952  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.998   2.987   0.202  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.275   2.628  -0.975  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.865   2.724  -0.747  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.400   4.055  -0.498  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.102   3.961  -0.245  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.722   4.988  -1.673  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.347   6.347  -1.418  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.231   4.962  -1.937  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.514   5.724  -3.127  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.720   3.531  -2.146  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.207   3.062  -3.416  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.516   1.910   2.545  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.240   2.533   3.612  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.387   1.072   3.144  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.531   1.956   3.813  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.583  -0.886   3.407  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.787  -0.036   4.556  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.934  -1.202   2.757  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.941  -1.315   3.778  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.319  -0.113   1.752  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.609  -0.416   1.201  0.00  0.00           O+0
HETATM   54  H   UNK     0       5.033   1.783  -0.305  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.819   2.119   0.945  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.305   1.490  -0.610  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.534  -0.617  -0.205  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.709   0.912   2.561  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.802   0.921   1.336  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.203  -1.283   2.070  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.924  -2.146  -1.929  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.553  -0.556  -2.919  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.376   2.431  -4.423  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.667   2.437  -3.913  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.315   0.445  -3.108  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.250  -3.653  -4.424  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.880  -5.858  -3.591  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.474  -5.711  -1.361  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.474  -4.356   1.189  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.002   0.346   2.353  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.099   1.241   0.282  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.200   2.301   1.686  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.483   1.592  -1.262  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.863   4.440   0.419  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.623   3.578  -1.129  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.531   4.930   0.024  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.307   3.258   0.570  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.191   4.674  -2.580  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.626   6.385  -1.414  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.772   5.442  -1.112  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.079   6.588  -2.973  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.813   3.526  -2.233  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.452   3.791  -4.031  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.075   2.712   1.948  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.557   2.973   4.159  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.784   0.414   3.928  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.176   1.381   4.272  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.138  -1.809   3.794  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.610  -0.381   4.966  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.891  -2.170   2.243  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.797  -1.192   3.320  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.439   0.839   2.283  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.518  -1.188   0.613  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    3   52    1   57                                             
CONECT    3    4    2                                                       
CONECT    4   48    3    5   58                                             
CONECT    5    4    6                                                       
CONECT    6    7   46    5   59                                             
CONECT    7    6   30    8   60                                             
CONECT    8    9    7                                                       
CONECT    9   28   10    8                                                  
CONECT   10    9   19   11                                                  
CONECT   11   18   10   12                                                  
CONECT   12   13   11   61                                                  
CONECT   13   12   14   62                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14   63                                                       
CONECT   16   14   18   17                                                  
CONECT   17   16   64                                                       
CONECT   18   16   11   65                                                  
CONECT   19   20   10                                                       
CONECT   20   21   27   19                                                  
CONECT   21   20   22   66                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   67                                                       
CONECT   24   22   25   68                                                  
CONECT   25   27   26   24                                                  
CONECT   26   25   69                                                       
CONECT   27   25   20   28                                                  
CONECT   28   27    9   29                                                  
CONECT   29   28                                                            
CONECT   30   31    7                                                       
CONECT   31   44   30   32   70                                             
CONECT   32   33   31   71   72                                             
CONECT   33   32   34                                                       
CONECT   34   42   35   33   73                                             
CONECT   35   34   36                                                       
CONECT   36   35   38   37   74                                             
CONECT   37   36   75   76   77                                             
CONECT   38   36   40   39   78                                             
CONECT   39   38   79                                                       
CONECT   40   41   38   42   80                                             
CONECT   41   40   81                                                       
CONECT   42   34   40   43   82                                             
CONECT   43   42   83                                                       
CONECT   44   46   31   45   84                                             
CONECT   45   44   85                                                       
CONECT   46    6   44   47   86                                             
CONECT   47   46   87                                                       
CONECT   48   50    4   49   88                                             
CONECT   49   48   89                                                       
CONECT   50   52   48   51   90                                             
CONECT   51   50   91                                                       
CONECT   52   50    2   53   92                                             
CONECT   53   52   93                                                       
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    4                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   15                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   21                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   26                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   34                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
CONECT   78   38                                                            
CONECT   79   39                                                            
CONECT   80   40                                                            
CONECT   81   41                                                            
CONECT   82   42                                                            
CONECT   83   43                                                            
CONECT   84   44                                                            
CONECT   85   45                                                            
CONECT   86   46                                                            
CONECT   87   47                                                            
CONECT   88   48                                                            
CONECT   89   49                                                            
CONECT   90   50                                                            
CONECT   91   51                                                            
CONECT   92   52                                                            
CONECT   93   53                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  196    0
END

RDKit          3D

93 98  0  0  0  0  0  0  0  0999 V2000
    4.0981    1.4300    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406   -0.0006    0.6533 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9687   -0.5113    1.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -0.1743    2.4176 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2970   -0.5783    2.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200    0.2519    2.0617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7396   -0.6077    1.3417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0620   -1.3902    0.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079   -2.0384   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981   -1.8750   -1.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906   -0.9559   -2.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -1.2350   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -0.3421   -2.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    0.8331   -3.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.7194   -4.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    1.1224   -3.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852    2.3129   -4.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534    0.2267   -3.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116   -2.4676   -2.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -3.3056   -2.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -3.8763   -3.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453   -4.7375   -3.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2141   -5.2728   -3.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764   -5.0394   -1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623   -4.4666   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355   -4.8023    0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267   -3.5961   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549   -2.9727   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -3.2416    1.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336    0.2385    0.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    1.0346    1.6990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5060    1.8757    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976    2.9873    0.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    2.6283   -0.9746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8645    2.7239   -0.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    4.0547   -0.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1017    3.9609   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    4.9876   -1.6731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3469    6.3472   -1.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309    4.9619   -1.9367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5136    5.7238   -3.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205    3.5309   -2.1455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2067    3.0622   -3.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156    1.9096    2.5446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2396    2.5330    3.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    1.0716    3.1436 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5309    1.9555    3.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832   -0.8855    3.4068 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7873   -0.0364    4.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345   -1.2020    2.7565 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9407   -1.3151    3.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193   -0.1128    1.7516 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6086   -0.4157    1.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330    1.7829   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193    2.1190    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049    1.4904   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338   -0.6166   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    0.9115    2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    0.9212    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030   -1.2830    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241   -2.1455   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527   -0.5560   -2.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    2.4310   -4.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    2.4373   -3.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155    0.4454   -3.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -3.6533   -4.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8803   -5.8576   -3.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4743   -5.7108   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744   -4.3555    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0015    0.3463    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0988    1.2412    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997    2.3010    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6231    3.5776   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    4.9303    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    3.2584    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1757    1.3808    4.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378   -1.8092    3.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102   -0.3809    4.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906   -2.1700    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973   -1.1917    3.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387    0.8388    2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5181   -1.1878    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
 25 27  2  0
 13 14  1  0
 42 34  1  0
 14 16  2  0
 20 21  2  0
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 14 15  1  0
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 20 19  1  0
 27 28  1  0
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  7  6  1  0
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 31 70  1  1
 17 64  1  0
 49 89  1  0
 53 93  1  0
 52 92  1  1
  4 58  1  6
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  6
 48 88  1  1
 50 90  1  6
 51 91  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₂₀

Average Mass

756.6587 Da

Monoisotopic Mass

756.21129 Da

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(=O)C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([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(OC2=C1[H])C1=C([H])C(O[H])=C(O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1

InChI Key

HKNBJSRIYRDSLB-MAWNCODISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Alangium platanifolium	Plant	KNApSAcK
Asclepias curassavica	Plant	KNApSAcK
Calendula officinalis	Plant	KNApSAcK
Carica papaya L.	Plant	KNApSAcK
Cerbera manghas	Plant	KNApSAcK
Chenopodium album	LOTUS Database	35616633
Chenopodium pallidicaule	Plant	KNApSAcK
Clitoria ternatea	JEOL database	Kazuma, K., et al, Phytochemistry 62, 229 (2003)
Cyclamen persicum	LOTUS Database	35616633
Diospyros cathayensis	LOTUS Database	35616633
Fraxinus americana	LOTUS Database	35616633
Galega officinalis	LOTUS Database	35616633
Ginkgo biloba	Plant	KNApSAcK
Glycine max	Plant	KNApSAcK
Humulus lupulus	Plant	KNApSAcK
Lysimachia fortunei	Plant	KNApSAcK
Lysimachia nummularia	Plant	KNApSAcK
Nicotiana spp.	Plant	KNApSAcK
Onobrychis viciifolia	LOTUS Database	35616633
Opunitia dillenii HAW.	-	KNApSAcK
Opuntia stricta	LOTUS Database	35616633
Primula veris	Plant	KNApSAcK
Ribes rubrum	Plant	KNApSAcK
Solanum spp.	Plant	KNApSAcK
Styphnolobium japonicum	LOTUS Database	35616633
Typha spp.	Plant	KNApSAcK
Viburnum dilatum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	-0.07	ALOGPS
logP	-1.6	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	324.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	171.01 m³·mol⁻¹	ChemAxon
Polarizability	71.03 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB007045

KNApSAcK ID

Not Available

Chemspider ID

9673490

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11498684

PDB ID

Not Available

ChEBI ID

169386

Good Scents ID

Not Available

References

General References

Kazuma, K., et al. (2003). Kazuma, K., et al, Phytochemistry 62, 229 (2003). Phytochem..

Showing NP-Card for Manghaslin (NP0030623)

MOL for NP0030623 (Manghaslin)

3D MOL for NP0030623 (Manghaslin)

3D SDF for NP0030623 (Manghaslin)

3D-SDF for NP0030623 (Manghaslin)

PDB for NP0030623 (Manghaslin)

3D PDB for NP0030623 (Manghaslin)

SMILES for NP0030623 (Manghaslin)

INCHI for NP0030623 (Manghaslin)

Structure for NP0030623 (Manghaslin)

3D Structure for NP0030623 (Manghaslin)