NP-MRD: Showing NP-Card for Kaempferol 3-(2''-rhamnosylrutinoside) (NP0030624)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 21:55:52 UTC

Updated at

2021-06-29 23:58:43 UTC

NP-MRD ID

NP0030624

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kaempferol 3-(2''-rhamnosylrutinoside)

Provided By

JEOL Database JEOL Logo

Description

Clitorin 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. Thus, clitorin is considered to be a flavonoid. Kaempferol 3-(2''-rhamnosylrutinoside) is found in Acalypha indica, Alangium platanifolium, Carica papaya , Catharanthus roseus , Chenopodium album, Chenopodium quinoa , Clitoria ternatea, Derris trifoliata Lour. , Diospyros rhombifolia, Guloa crenulata, Lysimachia fortunei, Lysimachia nummularia , Onobrychis viciifolia, Primula maximowiczii, Saxifraga cuneifolia and Sesbania sesban . Kaempferol 3-(2''-rhamnosylrutinoside) was first documented in 2003 (Kazuma, K., et al.). Based on a literature review very few articles have been published on Clitorin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123553D          

 92 97  0  0  0  0            999 V2000
    0.6630    5.7266    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031    5.4097   -0.5319 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0921    4.1878   -0.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536    3.9333   -2.2028 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2149    2.5392   -2.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    1.6620   -1.6489 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9891    0.8555   -0.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4251    1.7472    0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    1.3915    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540    0.8736    1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    0.5539    2.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131   -0.6641    3.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266   -0.9969    4.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517   -0.1060    4.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -0.3915    5.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446    1.1097    4.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002    1.4423    3.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402    0.5403    2.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887    0.7943    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641    0.4649    1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8689    0.6997    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0966    0.3631    1.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7212    1.2583   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445    1.5841   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    2.1288   -1.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    1.3527    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    1.6809   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    2.1671   -1.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932   -0.1659   -0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -1.1231   -0.8798 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9838   -2.1833    0.0232 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9408   -2.9446    0.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143   -3.6579    1.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3667   -4.6742    1.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302   -5.6857    0.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9678   -6.6440    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608   -6.4199    1.2476 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0581   -7.3603    0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -5.4104    1.7086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3863   -6.1142    2.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -4.2930    2.5443 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6590   -4.8532    3.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898   -0.4183   -1.7411 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0191   -1.3329   -2.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    0.6910   -2.5513 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7348    1.3862   -3.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    4.6889   -3.1495 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6839    4.4044   -4.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    6.1991   -2.9128 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4638    6.7938   -3.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    6.5432   -1.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2620    7.7941   -1.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627    4.8824    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    5.8884    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129    6.6140    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    5.2341   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    4.2132   -2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    2.2333   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043    0.3952   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -1.3721    3.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -1.9484    5.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681   -1.2408    6.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467    1.8017    4.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864    2.4043    2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993    0.0289    2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7716    0.5833    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5766    1.4449   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    2.3073   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -1.6121   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094   -2.8700   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -1.6897    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   -2.9662    2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -5.2255   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -7.1170    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443   -7.4265   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -6.0983   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -6.9908    2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -7.6036    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831   -4.9955    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -6.0772    3.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -3.5477    2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -5.1439    3.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776    0.0154   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413   -0.7740   -3.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    0.2542   -3.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    2.1015   -3.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239    4.3556   -2.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    3.4336   -4.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697    6.6577   -3.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851    6.2918   -4.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    6.6692   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040    8.4427   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
 12 13  2  0  0  0  0
 24 26  2  0  0  0  0
 13 14  1  0  0  0  0
 41 33  1  0  0  0  0
 14 16  2  0  0  0  0
 19 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  2  0  0  0  0
 20 21  1  0  0  0  0
 19 26  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 19 18  1  0  0  0  0
 26 27  1  0  0  0  0
  7  6  1  0  0  0  0
  6 45  1  0  0  0  0
 45 43  1  0  0  0  0
 43 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29  7  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 27  9  1  0  0  0  0
 32 31  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 18  1  0  0  0  0
 39 40  1  0  0  0  0
 10 11  1  0  0  0  0
 27 28  2  0  0  0  0
 37 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 39 41  1  0  0  0  0
 51 49  1  0  0  0  0
 49 47  1  0  0  0  0
 47  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 51  1  0  0  0  0
  4  5  1  0  0  0  0
 49 50  1  0  0  0  0
  6  5  1  0  0  0  0
 33 32  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 37 38  1  0  0  0  0
 41 42  1  0  0  0  0
 35 36  1  0  0  0  0
 30 31  1  0  0  0  0
  7  8  1  0  0  0  0
 51 52  1  0  0  0  0
  2  1  1  0  0  0  0
 47 48  1  0  0  0  0
 42 82  1  0  0  0  0
 38 78  1  0  0  0  0
 37 77  1  1  0  0  0
 33 72  1  1  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 35 73  1  6  0  0  0
 41 81  1  1  0  0  0
 39 79  1  6  0  0  0
 40 80  1  0  0  0  0
 23 67  1  0  0  0  0
 20 65  1  0  0  0  0
 22 66  1  0  0  0  0
 25 68  1  0  0  0  0
 12 60  1  0  0  0  0
 13 61  1  0  0  0  0
 16 63  1  0  0  0  0
 17 64  1  0  0  0  0
  7 59  1  6  0  0  0
 43 83  1  1  0  0  0
 44 84  1  0  0  0  0
 45 85  1  6  0  0  0
 46 86  1  0  0  0  0
  6 58  1  1  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 30 69  1  6  0  0  0
 48 88  1  0  0  0  0
 52 92  1  0  0  0  0
 51 91  1  6  0  0  0
  4 57  1  6  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  2 56  1  1  0  0  0
 47 87  1  1  0  0  0
 49 89  1  6  0  0  0
 50 90  1  0  0  0  0
 15 62  1  0  0  0  0
M  END

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
    0.6630    5.7266    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031    5.4097   -0.5319 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0921    4.1878   -0.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536    3.9333   -2.2028 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2149    2.5392   -2.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    1.6620   -1.6489 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9891    0.8555   -0.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4251    1.7472    0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    1.3915    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540    0.8736    1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    0.5539    2.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131   -0.6641    3.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266   -0.9969    4.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517   -0.1060    4.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -0.3915    5.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446    1.1097    4.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002    1.4423    3.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402    0.5403    2.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887    0.7943    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641    0.4649    1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8689    0.6997    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0966    0.3631    1.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7212    1.2583   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445    1.5841   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    2.1288   -1.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    1.3527    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    1.6809   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    2.1671   -1.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932   -0.1659   -0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -1.1231   -0.8798 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9838   -2.1833    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408   -2.9446    0.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143   -3.6579    1.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3667   -4.6742    1.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302   -5.6857    0.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9678   -6.6440    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608   -6.4199    1.2476 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0581   -7.3603    0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -5.4104    1.7086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3863   -6.1142    2.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -4.2930    2.5443 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6590   -4.8532    3.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898   -0.4183   -1.7411 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0191   -1.3329   -2.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    0.6910   -2.5513 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7348    1.3862   -3.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    4.6889   -3.1495 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6839    4.4044   -4.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    6.1991   -2.9128 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4638    6.7938   -3.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    6.5432   -1.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2620    7.7941   -1.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627    4.8824    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    5.8884    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129    6.6140    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    5.2341   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    4.2132   -2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    2.2333   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043    0.3952   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -1.3721    3.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -1.9484    5.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681   -1.2408    6.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467    1.8017    4.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864    2.4043    2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993    0.0289    2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7716    0.5833    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5766    1.4449   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    2.3073   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -1.6121   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094   -2.8700   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -1.6897    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   -2.9662    2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -5.2255   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -7.1170    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443   -7.4265   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -6.0983   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -6.9908    2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -7.6036    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831   -4.9955    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -6.0772    3.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -3.5477    2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -5.1439    3.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776    0.0154   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413   -0.7740   -3.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    0.2542   -3.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    2.1015   -3.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239    4.3556   -2.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    3.4336   -4.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697    6.6577   -3.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851    6.2918   -4.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    6.6692   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040    8.4427   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 12 13  2  0
 24 26  2  0
 13 14  1  0
 41 33  1  0
 14 16  2  0
 19 20  2  0
 16 17  1  0
 17 11  2  0
 20 21  1  0
 19 26  1  0
 33 34  1  0
 34 35  1  0
 35 37  1  0
 19 18  1  0
 26 27  1  0
  7  6  1  0
  6 45  1  0
 45 43  1  0
 43 30  1  0
 30 29  1  0
 29  7  1  0
 43 44  1  0
 45 46  1  0
 27  9  1  0
 32 31  1  0
  9  8  1  0
  9 10  2  0
 10 18  1  0
 39 40  1  0
 10 11  1  0
 27 28  2  0
 37 39  1  0
 21 22  1  0
 21 23  2  0
 24 25  1  0
 39 41  1  0
 51 49  1  0
 49 47  1  0
 47  4  1  0
  4  3  1  0
  3  2  1  0
  2 51  1  0
  4  5  1  0
 49 50  1  0
  6  5  1  0
 33 32  1  0
 11 12  1  0
 14 15  1  0
 37 38  1  0
 41 42  1  0
 35 36  1  0
 30 31  1  0
  7  8  1  0
 51 52  1  0
  2  1  1  0
 47 48  1  0
 42 82  1  0
 38 78  1  0
 37 77  1  1
 33 72  1  1
 36 74  1  0
 36 75  1  0
 36 76  1  0
 35 73  1  6
 41 81  1  1
 39 79  1  6
 40 80  1  0
 23 67  1  0
 20 65  1  0
 22 66  1  0
 25 68  1  0
 12 60  1  0
 13 61  1  0
 16 63  1  0
 17 64  1  0
  7 59  1  6
 43 83  1  1
 44 84  1  0
 45 85  1  6
 46 86  1  0
  6 58  1  1
 31 70  1  0
 31 71  1  0
 30 69  1  6
 48 88  1  0
 52 92  1  0
 51 91  1  6
  4 57  1  6
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  1
 47 87  1  1
 49 89  1  6
 50 90  1  0
 15 62  1  0
M  END


  Mrv1652306192123553D          

 92 97  0  0  0  0            999 V2000
    0.6630    5.7266    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031    5.4097   -0.5319 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0921    4.1878   -0.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536    3.9333   -2.2028 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2149    2.5392   -2.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    1.6620   -1.6489 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9891    0.8555   -0.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4251    1.7472    0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    1.3915    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540    0.8736    1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    0.5539    2.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131   -0.6641    3.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266   -0.9969    4.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517   -0.1060    4.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -0.3915    5.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446    1.1097    4.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002    1.4423    3.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402    0.5403    2.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887    0.7943    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641    0.4649    1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8689    0.6997    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0966    0.3631    1.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7212    1.2583   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445    1.5841   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    2.1288   -1.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    1.3527    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    1.6809   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    2.1671   -1.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932   -0.1659   -0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -1.1231   -0.8798 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9838   -2.1833    0.0232 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9408   -2.9446    0.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143   -3.6579    1.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3667   -4.6742    1.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302   -5.6857    0.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9678   -6.6440    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608   -6.4199    1.2476 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0581   -7.3603    0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -5.4104    1.7086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3863   -6.1142    2.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -4.2930    2.5443 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6590   -4.8532    3.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898   -0.4183   -1.7411 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0191   -1.3329   -2.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    0.6910   -2.5513 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7348    1.3862   -3.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    4.6889   -3.1495 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6839    4.4044   -4.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    6.1991   -2.9128 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4638    6.7938   -3.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    6.5432   -1.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2620    7.7941   -1.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627    4.8824    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    5.8884    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129    6.6140    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    5.2341   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    4.2132   -2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    2.2333   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043    0.3952   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -1.3721    3.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -1.9484    5.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681   -1.2408    6.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467    1.8017    4.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864    2.4043    2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993    0.0289    2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7716    0.5833    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5766    1.4449   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    2.3073   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -1.6121   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094   -2.8700   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -1.6897    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   -2.9662    2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -5.2255   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -7.1170    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443   -7.4265   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -6.0983   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -6.9908    2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -7.6036    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831   -4.9955    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -6.0772    3.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -3.5477    2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -5.1439    3.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776    0.0154   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413   -0.7740   -3.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    0.2542   -3.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    2.1015   -3.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239    4.3556   -2.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    3.4336   -4.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697    6.6577   -3.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851    6.2918   -4.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    6.6692   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040    8.4427   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
 12 13  2  0  0  0  0
 24 26  2  0  0  0  0
 13 14  1  0  0  0  0
 41 33  1  0  0  0  0
 14 16  2  0  0  0  0
 19 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  2  0  0  0  0
 20 21  1  0  0  0  0
 19 26  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 19 18  1  0  0  0  0
 26 27  1  0  0  0  0
  7  6  1  0  0  0  0
  6 45  1  0  0  0  0
 45 43  1  0  0  0  0
 43 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29  7  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 27  9  1  0  0  0  0
 32 31  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 18  1  0  0  0  0
 39 40  1  0  0  0  0
 10 11  1  0  0  0  0
 27 28  2  0  0  0  0
 37 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 39 41  1  0  0  0  0
 51 49  1  0  0  0  0
 49 47  1  0  0  0  0
 47  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 51  1  0  0  0  0
  4  5  1  0  0  0  0
 49 50  1  0  0  0  0
  6  5  1  0  0  0  0
 33 32  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 37 38  1  0  0  0  0
 41 42  1  0  0  0  0
 35 36  1  0  0  0  0
 30 31  1  0  0  0  0
  7  8  1  0  0  0  0
 51 52  1  0  0  0  0
  2  1  1  0  0  0  0
 47 48  1  0  0  0  0
 42 82  1  0  0  0  0
 38 78  1  0  0  0  0
 37 77  1  1  0  0  0
 33 72  1  1  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 35 73  1  6  0  0  0
 41 81  1  1  0  0  0
 39 79  1  6  0  0  0
 40 80  1  0  0  0  0
 23 67  1  0  0  0  0
 20 65  1  0  0  0  0
 22 66  1  0  0  0  0
 25 68  1  0  0  0  0
 12 60  1  0  0  0  0
 13 61  1  0  0  0  0
 16 63  1  0  0  0  0
 17 64  1  0  0  0  0
  7 59  1  6  0  0  0
 43 83  1  1  0  0  0
 44 84  1  0  0  0  0
 45 85  1  6  0  0  0
 46 86  1  0  0  0  0
  6 58  1  1  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 30 69  1  6  0  0  0
 48 88  1  0  0  0  0
 52 92  1  0  0  0  0
 51 91  1  6  0  0  0
  4 57  1  6  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  2 56  1  1  0  0  0
 47 87  1  1  0  0  0
 49 89  1  6  0  0  0
 50 90  1  0  0  0  0
 15 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030624

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(O[H])C([H])=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1

> <INCHI_KEY>
WRXVPTMENPZUIZ-QEZWUOJGSA-N

> <FORMULA>
C33H40O19

> <MOLECULAR_WEIGHT>
740.664

> <EXACT_MASS>
740.216379068

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
71.41877277010882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <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}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-1.2891213323333326

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.869686997228756

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372346790727197

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

> <JCHEM_POLAR_SURFACE_AREA>
304.21

> <JCHEM_REFRACTIVITY>
169.03380000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.42e+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}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
    0.6630    5.7266    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031    5.4097   -0.5319 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0921    4.1878   -0.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536    3.9333   -2.2028 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2149    2.5392   -2.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    1.6620   -1.6489 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9891    0.8555   -0.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4251    1.7472    0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    1.3915    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540    0.8736    1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    0.5539    2.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131   -0.6641    3.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266   -0.9969    4.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517   -0.1060    4.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -0.3915    5.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446    1.1097    4.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002    1.4423    3.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402    0.5403    2.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887    0.7943    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641    0.4649    1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8689    0.6997    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0966    0.3631    1.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7212    1.2583   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445    1.5841   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    2.1288   -1.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    1.3527    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    1.6809   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    2.1671   -1.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932   -0.1659   -0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -1.1231   -0.8798 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9838   -2.1833    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408   -2.9446    0.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143   -3.6579    1.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3667   -4.6742    1.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302   -5.6857    0.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9678   -6.6440    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608   -6.4199    1.2476 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0581   -7.3603    0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -5.4104    1.7086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3863   -6.1142    2.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -4.2930    2.5443 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6590   -4.8532    3.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898   -0.4183   -1.7411 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0191   -1.3329   -2.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    0.6910   -2.5513 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7348    1.3862   -3.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    4.6889   -3.1495 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6839    4.4044   -4.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    6.1991   -2.9128 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4638    6.7938   -3.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    6.5432   -1.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2620    7.7941   -1.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627    4.8824    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    5.8884    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129    6.6140    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    5.2341   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    4.2132   -2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    2.2333   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043    0.3952   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -1.3721    3.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -1.9484    5.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681   -1.2408    6.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467    1.8017    4.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864    2.4043    2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993    0.0289    2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7716    0.5833    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5766    1.4449   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    2.3073   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -1.6121   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094   -2.8700   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -1.6897    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   -2.9662    2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -5.2255   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -7.1170    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443   -7.4265   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -6.0983   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -6.9908    2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -7.6036    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831   -4.9955    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -6.0772    3.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -3.5477    2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -5.1439    3.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776    0.0154   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413   -0.7740   -3.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    0.2542   -3.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    2.1015   -3.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239    4.3556   -2.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    3.4336   -4.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697    6.6577   -3.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851    6.2918   -4.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    6.6692   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040    8.4427   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 12 13  2  0
 24 26  2  0
 13 14  1  0
 41 33  1  0
 14 16  2  0
 19 20  2  0
 16 17  1  0
 17 11  2  0
 20 21  1  0
 19 26  1  0
 33 34  1  0
 34 35  1  0
 35 37  1  0
 19 18  1  0
 26 27  1  0
  7  6  1  0
  6 45  1  0
 45 43  1  0
 43 30  1  0
 30 29  1  0
 29  7  1  0
 43 44  1  0
 45 46  1  0
 27  9  1  0
 32 31  1  0
  9  8  1  0
  9 10  2  0
 10 18  1  0
 39 40  1  0
 10 11  1  0
 27 28  2  0
 37 39  1  0
 21 22  1  0
 21 23  2  0
 24 25  1  0
 39 41  1  0
 51 49  1  0
 49 47  1  0
 47  4  1  0
  4  3  1  0
  3  2  1  0
  2 51  1  0
  4  5  1  0
 49 50  1  0
  6  5  1  0
 33 32  1  0
 11 12  1  0
 14 15  1  0
 37 38  1  0
 41 42  1  0
 35 36  1  0
 30 31  1  0
  7  8  1  0
 51 52  1  0
  2  1  1  0
 47 48  1  0
 42 82  1  0
 38 78  1  0
 37 77  1  1
 33 72  1  1
 36 74  1  0
 36 75  1  0
 36 76  1  0
 35 73  1  6
 41 81  1  1
 39 79  1  6
 40 80  1  0
 23 67  1  0
 20 65  1  0
 22 66  1  0
 25 68  1  0
 12 60  1  0
 13 61  1  0
 16 63  1  0
 17 64  1  0
  7 59  1  6
 43 83  1  1
 44 84  1  0
 45 85  1  6
 46 86  1  0
  6 58  1  1
 31 70  1  0
 31 71  1  0
 30 69  1  6
 48 88  1  0
 52 92  1  0
 51 91  1  6
  4 57  1  6
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  1
 47 87  1  1
 49 89  1  6
 50 90  1  0
 15 62  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       0.663   5.727   0.937  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.403   5.410  -0.532  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.092   4.188  -0.828  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.354   3.933  -2.203  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.215   2.539  -2.525  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.950   1.662  -1.649  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.989   0.856  -0.741  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.425   1.747   0.229  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.853   1.391   0.607  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.154   0.874   1.815  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.135   0.554   2.842  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.213  -0.664   3.539  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.727  -0.997   4.520  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.752  -0.106   4.811  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.693  -0.392   5.754  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.845   1.110   4.146  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.900   1.442   3.171  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.440   0.540   2.220  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.489   0.794   1.377  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.764   0.465   1.836  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.869   0.700   1.022  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.097   0.363   1.510  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.721   1.258  -0.244  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.444   1.584  -0.696  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.358   2.129  -1.949  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.326   1.353   0.114  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.968   1.681  -0.333  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.790   2.167  -1.448  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.693  -0.166  -0.030  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.340  -1.123  -0.880  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.984  -2.183   0.023  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.941  -2.945   0.652  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.414  -3.658   1.787  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.367  -4.674   1.447  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.830  -5.686   0.578  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.968  -6.644   0.240  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.661  -6.420   1.248  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.058  -7.360   0.355  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.604  -5.410   1.709  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.386  -6.114   2.481  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.233  -4.293   2.544  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.659  -4.853   3.806  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.390  -0.418  -1.741  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.019  -1.333  -2.641  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.718   0.691  -2.551  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.735   1.386  -3.296  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.404   4.689  -3.150  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.684   4.404  -4.532  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.486   6.199  -2.913  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.464   6.794  -3.783  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.853   6.543  -1.462  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.262   7.794  -1.109  0.00  0.00           O+0
HETATM   53  H   UNK     0       0.363   4.882   1.567  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.731   5.888   1.117  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.113   6.614   1.263  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.675   5.234  -0.644  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.392   4.213  -2.420  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.670   2.233  -1.047  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.204   0.395  -1.357  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.009  -1.372   3.317  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.641  -1.948   5.036  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.468  -1.241   6.169  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.647   1.802   4.387  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.986   2.404   2.670  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.899   0.029   2.822  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.772   0.583   0.846  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.577   1.445  -0.885  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.409   2.307  -2.139  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.580  -1.612  -1.503  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.609  -2.870  -0.556  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.595  -1.690   0.788  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.921  -2.966   2.472  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.501  -5.226  -0.362  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.363  -7.117   1.146  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.644  -7.426  -0.453  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.800  -6.098  -0.217  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.018  -6.991   2.114  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.205  -7.604   0.768  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.083  -4.995   0.838  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.072  -6.077   3.408  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.466  -3.548   2.774  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.586  -5.144   3.687  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.178   0.015  -1.112  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.541  -0.774  -3.252  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.051   0.254  -3.305  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.278   2.102  -3.777  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.624   4.356  -2.955  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.594   3.434  -4.608  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.470   6.658  -3.194  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.385   6.292  -4.623  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.940   6.669  -1.377  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.604   8.443  -1.754  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    3   51    1   56                                             
CONECT    3    4    2                                                       
CONECT    4   47    3    5   57                                             
CONECT    5    4    6                                                       
CONECT    6    7   45    5   58                                             
CONECT    7    6   29    8   59                                             
CONECT    8    9    7                                                       
CONECT    9   27    8   10                                                  
CONECT   10    9   18   11                                                  
CONECT   11   17   10   12                                                  
CONECT   12   13   11   60                                                  
CONECT   13   12   14   61                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14   62                                                       
CONECT   16   14   17   63                                                  
CONECT   17   16   11   64                                                  
CONECT   18   19   10                                                       
CONECT   19   20   26   18                                                  
CONECT   20   19   21   65                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   66                                                       
CONECT   23   24   21   67                                                  
CONECT   24   23   26   25                                                  
CONECT   25   24   68                                                       
CONECT   26   24   19   27                                                  
CONECT   27   26    9   28                                                  
CONECT   28   27                                                            
CONECT   29   30    7                                                       
CONECT   30   43   29   31   69                                             
CONECT   31   32   30   70   71                                             
CONECT   32   31   33                                                       
CONECT   33   41   34   32   72                                             
CONECT   34   33   35                                                       
CONECT   35   34   37   36   73                                             
CONECT   36   35   74   75   76                                             
CONECT   37   35   39   38   77                                             
CONECT   38   37   78                                                       
CONECT   39   40   37   41   79                                             
CONECT   40   39   80                                                       
CONECT   41   33   39   42   81                                             
CONECT   42   41   82                                                       
CONECT   43   45   30   44   83                                             
CONECT   44   43   84                                                       
CONECT   45    6   43   46   85                                             
CONECT   46   45   86                                                       
CONECT   47   49    4   48   87                                             
CONECT   48   47   88                                                       
CONECT   49   51   47   50   89                                             
CONECT   50   49   90                                                       
CONECT   51   49    2   52   91                                             
CONECT   52   51   92                                                       
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    4                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   20                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   25                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   33                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
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                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  194    0
END

RDKit          3D

92 97  0  0  0  0  0  0  0  0999 V2000
    0.6630    5.7266    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031    5.4097   -0.5319 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0921    4.1878   -0.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536    3.9333   -2.2028 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2149    2.5392   -2.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    1.6620   -1.6489 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9891    0.8555   -0.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4251    1.7472    0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    1.3915    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540    0.8736    1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    0.5539    2.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131   -0.6641    3.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266   -0.9969    4.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517   -0.1060    4.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -0.3915    5.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446    1.1097    4.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002    1.4423    3.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402    0.5403    2.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887    0.7943    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641    0.4649    1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8689    0.6997    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0966    0.3631    1.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7212    1.2583   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445    1.5841   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    2.1288   -1.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    1.3527    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    1.6809   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    2.1671   -1.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932   -0.1659   -0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -1.1231   -0.8798 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9838   -2.1833    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408   -2.9446    0.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143   -3.6579    1.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3667   -4.6742    1.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302   -5.6857    0.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9678   -6.6440    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608   -6.4199    1.2476 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0581   -7.3603    0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -5.4104    1.7086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3863   -6.1142    2.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -4.2930    2.5443 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6590   -4.8532    3.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898   -0.4183   -1.7411 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0191   -1.3329   -2.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    0.6910   -2.5513 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7348    1.3862   -3.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    4.6889   -3.1495 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6839    4.4044   -4.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    6.1991   -2.9128 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4638    6.7938   -3.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    6.5432   -1.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2620    7.7941   -1.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627    4.8824    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    5.8884    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129    6.6140    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    5.2341   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    4.2132   -2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    2.2333   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043    0.3952   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -1.3721    3.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -1.9484    5.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681   -1.2408    6.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467    1.8017    4.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864    2.4043    2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993    0.0289    2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7716    0.5833    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5766    1.4449   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    2.3073   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -1.6121   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094   -2.8700   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -1.6897    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   -2.9662    2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -5.2255   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -7.1170    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443   -7.4265   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -6.0983   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -6.9908    2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -7.6036    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831   -4.9955    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -6.0772    3.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -3.5477    2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -5.1439    3.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776    0.0154   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413   -0.7740   -3.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    0.2542   -3.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    2.1015   -3.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239    4.3556   -2.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    3.4336   -4.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697    6.6577   -3.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851    6.2918   -4.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    6.6692   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040    8.4427   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 12 13  2  0
 24 26  2  0
 13 14  1  0
 41 33  1  0
 14 16  2  0
 19 20  2  0
 16 17  1  0
 17 11  2  0
 20 21  1  0
 19 26  1  0
 33 34  1  0
 34 35  1  0
 35 37  1  0
 19 18  1  0
 26 27  1  0
  7  6  1  0
  6 45  1  0
 45 43  1  0
 43 30  1  0
 30 29  1  0
 29  7  1  0
 43 44  1  0
 45 46  1  0
 27  9  1  0
 32 31  1  0
  9  8  1  0
  9 10  2  0
 10 18  1  0
 39 40  1  0
 10 11  1  0
 27 28  2  0
 37 39  1  0
 21 22  1  0
 21 23  2  0
 24 25  1  0
 39 41  1  0
 51 49  1  0
 49 47  1  0
 47  4  1  0
  4  3  1  0
  3  2  1  0
  2 51  1  0
  4  5  1  0
 49 50  1  0
  6  5  1  0
 33 32  1  0
 11 12  1  0
 14 15  1  0
 37 38  1  0
 41 42  1  0
 35 36  1  0
 30 31  1  0
  7  8  1  0
 51 52  1  0
  2  1  1  0
 47 48  1  0
 42 82  1  0
 38 78  1  0
 37 77  1  1
 33 72  1  1
 36 74  1  0
 36 75  1  0
 36 76  1  0
 35 73  1  6
 41 81  1  1
 39 79  1  6
 40 80  1  0
 23 67  1  0
 20 65  1  0
 22 66  1  0
 25 68  1  0
 12 60  1  0
 13 61  1  0
 16 63  1  0
 17 64  1  0
  7 59  1  6
 43 83  1  1
 44 84  1  0
 45 85  1  6
 46 86  1  0
  6 58  1  1
 31 70  1  0
 31 71  1  0
 30 69  1  6
 48 88  1  0
 52 92  1  0
 51 91  1  6
  4 57  1  6
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  1
 47 87  1  1
 49 89  1  6
 50 90  1  0
 15 62  1  0
M  END

View in JSmol

Synonyms

Value	Source
Kaempferol 3-O-(2'',6''-di-O-rhamnopyranosyl)glucopyranoside	MeSH

Chemical Formula

C₃₃H₄₀O₁₉

Average Mass

740.6640 Da

Monoisotopic Mass

740.21638 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}-5,7-dihydroxy-2-(4-hydroxyphenyl)-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])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(O[H])C([H])=C2O1

InChI Identifier

InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1

InChI Key

WRXVPTMENPZUIZ-QEZWUOJGSA-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
Acalypha indica	LOTUS Database	35616633
Alangium platanifolium	LOTUS Database	35616633
Alangium platanifolium trilobum	KNApSAcK Database	22123792
Alangium premnifolium	KNApSAcK Database	22123792
Carica papaya	KNApSAcK Database	22123792
Carica papaya L.	Plant	KNApSAcK
Cassia fistula	KNApSAcK Database	22123792
Catharanthus roseus	Plant	KNApSAcK
Cerbera manghas	KNApSAcK Database	22123792
Chenopodium album	LOTUS Database	35616633
Chenopodium quinoa	Plant	KNApSAcK
Clitoria ternata	KNApSAcK Database	22123792
Clitoria ternatea	JEOL database	Kazuma, K., et al, Phytochemistry 62, 229 (2003)
Derris trifoliata	Plant	KNApSAcK
Diospyros rhombifolia	LOTUS Database	35616633
Glycine max	KNApSAcK Database	22123792
Guloa crenulata	-	KNApSAcK
Lysimachia christinae	KNApSAcK Database	22123792
Lysimachia fortunei	Plant	KNApSAcK
Lysimachia mauritiana	KNApSAcK Database	22123792
Lysimachia nummularia	Plant	KNApSAcK
Nicotiana spp.	KNApSAcK Database	22123792
Onobrychis viciifolia	LOTUS Database	35616633
Primula maximowiczii	Plant	KNApSAcK
Salvia farinacea	KNApSAcK Database	22123792
Saxifraga cuneifolia	LOTUS Database	35616633
Sesbania sesban	Plant	KNApSAcK
Solanum spp.	KNApSAcK Database	22123792
Typha angustifolia	KNApSAcK Database	22123792
Viburnum dilatum	KNApSAcK Database	22123792

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

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Pyran
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

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	-0.1	ALOGPS
logP	-1.3	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	304.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	169.03 m³·mol⁻¹	ChemAxon
Polarizability	71.42 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

Not Available

KNApSAcK ID

C00005219

Chemspider ID

9767679

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11592917

PDB ID

Not Available

ChEBI ID

Not Available

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 Kaempferol 3-(2''-rhamnosylrutinoside) (NP0030624)

MOL for NP0030624 (Kaempferol 3-(2''-rhamnosylrutinoside))

3D MOL for NP0030624 (Kaempferol 3-(2''-rhamnosylrutinoside))

3D SDF for NP0030624 (Kaempferol 3-(2''-rhamnosylrutinoside))

3D-SDF for NP0030624 (Kaempferol 3-(2''-rhamnosylrutinoside))

PDB for NP0030624 (Kaempferol 3-(2''-rhamnosylrutinoside))

3D PDB for NP0030624 (Kaempferol 3-(2''-rhamnosylrutinoside))

SMILES for NP0030624 (Kaempferol 3-(2''-rhamnosylrutinoside))

INCHI for NP0030624 (Kaempferol 3-(2''-rhamnosylrutinoside))

Structure for NP0030624 (Kaempferol 3-(2''-rhamnosylrutinoside))

3D Structure for NP0030624 (Kaempferol 3-(2''-rhamnosylrutinoside))