NP-MRD: Showing NP-Card for pfaffiaglycoside C (NP0039470)

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Record Information

Version

2.0

Created at

2021-06-20 21:53:32 UTC

Updated at

2021-06-30 00:12:49 UTC

NP-MRD ID

NP0039470

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pfaffiaglycoside C

Provided By

JEOL Database JEOL Logo

Description

Pfaffioside D belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. pfaffiaglycoside C is found in Pfaffia glomerata. pfaffiaglycoside C was first documented in 2010 (Nakamura, S.,et al.). Based on a literature review very few articles have been published on Pfaffioside D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123533D          

 98102  0  0  0  0            999 V2000
   -5.1944   -3.5516    2.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459   -3.6362    1.5485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0118   -4.6521    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9122   -4.1114    1.9031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9128   -4.0621    0.7388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4857   -4.3630    1.2144 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6487   -3.8908    0.2587 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4504   -4.5031   -1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -4.4287    0.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614   -2.3321    0.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0270   -1.7125    1.6312 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8762   -0.4424    1.4317 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7767   -0.1711   -0.0679 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4798    0.4208   -0.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485    0.7225   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    1.2275   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    1.9024   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8462    2.4134   -0.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    1.8772   -2.5745 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6308    2.9675   -3.2177 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0314    4.3769   -3.1498 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7157    4.8307   -4.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549    4.4728   -2.3069 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1646    5.7642   -2.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    3.4096   -2.6525 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2657    1.9887   -3.0034 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1478    1.8129   -4.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    0.8924   -2.2800 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3693   -0.5103   -2.9385 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4699   -1.5167   -2.1791 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8257   -1.6141   -0.6765 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2272   -2.2688   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725   -2.3966    0.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7674   -1.2494    1.4248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6003   -0.6755    2.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725    0.4634    3.0605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9186    0.9631    4.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2057   -0.1053    5.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724    1.5707    2.0384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9424    2.6417    2.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.9990    0.8758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6819    2.0079   -0.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630   -0.2216    0.2941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7811   -0.7538   -0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1741   -3.1070    2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3477   -4.5412    3.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7130   -2.9272    3.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199   -5.6604    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474   -4.3610    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036   -4.6876   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491   -5.1324    2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -3.4860    2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514   -3.0805    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -4.7910   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -3.9315    2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -5.4468    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -4.4588   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097   -5.5702   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -4.0129   -1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -5.3994    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -1.9573   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -2.3974    2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -1.4618    2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -0.6356    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816    0.3786    2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216    1.3225    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071    1.1034    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520    0.9028   -2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6141    2.9818   -2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325    2.6937   -4.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    5.0873   -2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591    4.9014   -4.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    4.3952   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    5.9513   -3.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    3.7734   -3.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167    3.3563   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974    1.7528   -4.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    0.9051   -4.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874    2.6482   -5.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    1.2589   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869   -0.9089   -3.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -0.4428   -3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628   -2.4894   -2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -1.2117   -2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595   -3.2370   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118   -2.4377    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   -1.6609   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -1.5202    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492    0.1173    3.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8731    1.2944    3.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786    1.7864    4.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4925   -0.8495    4.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6075    1.9932    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715    3.2167    1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468    0.7391    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003    1.5269   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268    0.0729   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -1.5885   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 13  1  0  0  0  0
  6  5  1  0  0  0  0
 16 15  2  0  0  0  0
 28 15  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
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 10 31  1  0  0  0  0
 21 20  1  0  0  0  0
 31 32  1  6  0  0  0
 20 19  1  0  0  0  0
 17 18  2  0  0  0  0
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 26 25  1  0  0  0  0
  4  2  1  0  0  0  0
 28 29  1  0  0  0  0
  2  1  1  0  0  0  0
 15 13  1  0  0  0  0
  2  3  1  0  0  0  0
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  2 33  1  6  0  0  0
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  6 55  1  0  0  0  0
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  4 51  1  0  0  0  0
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M  END

     RDKit          3D

 98102  0  0  0  0  0  0  0  0999 V2000
   -5.1944   -3.5516    2.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459   -3.6362    1.5485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0118   -4.6521    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9122   -4.1114    1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128   -4.0621    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857   -4.3630    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487   -3.8908    0.2587 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4504   -4.5031   -1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -4.4287    0.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614   -2.3321    0.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0270   -1.7125    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -0.4424    1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767   -0.1711   -0.0679 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4798    0.4208   -0.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485    0.7225   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    1.2275   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    1.9024   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8462    2.4134   -0.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    1.8772   -2.5745 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.0314    4.3769   -3.1498 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6819    2.0079   -0.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1741   -3.1070    2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3477   -4.5412    3.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202123533D          

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  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
 23 73  1  1  0  0  0
 21 71  1  1  0  0  0
 20 69  1  0  0  0  0
 20 70  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 19 68  1  6  0  0  0
 16 67  1  0  0  0  0
 30 83  1  0  0  0  0
 30 84  1  0  0  0  0
 29 81  1  0  0  0  0
 29 82  1  0  0  0  0
 28 80  1  1  0  0  0
 14 66  1  0  0  0  0
 27 77  1  0  0  0  0
 27 78  1  0  0  0  0
 27 79  1  0  0  0  0
 22 72  1  0  0  0  0
 24 74  1  0  0  0  0
 12 64  1  0  0  0  0
 12 65  1  0  0  0  0
 11 62  1  0  0  0  0
 11 63  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  9 60  1  0  0  0  0
 34 88  1  1  0  0  0
 39 93  1  6  0  0  0
 40 94  1  0  0  0  0
 41 95  1  1  0  0  0
 42 96  1  0  0  0  0
 43 97  1  6  0  0  0
 44 98  1  0  0  0  0
 37 90  1  0  0  0  0
 37 91  1  0  0  0  0
 36 89  1  1  0  0  0
 38 92  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039470

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(O[H])C4=C([H])C(=O)[C@]5([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O11/c1-29(2,44-28-27(40)26(39)25(38)23(16-34)43-28)9-6-10-32(5,41)24-8-12-33(42)18-13-20(35)19-14-21(36)22(37)15-30(19,3)17(18)7-11-31(24,33)4/h13,17,19,21-28,34,36-42H,6-12,14-16H2,1-5H3/t17-,19-,21+,22-,23+,24-,25+,26-,27+,28-,30+,31+,32-,33+/m0/s1

> <INCHI_KEY>
UEXXIAIQEQISLX-GAOVYPHCSA-N

> <FORMULA>
C33H54O11

> <MOLECULAR_WEIGHT>
626.784

> <EXACT_MASS>
626.366612559

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
67.25852055342422

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-14-[(2S)-2-hydroxy-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-0.0860698339999999

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.043905797411917

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.188577947486415

> <JCHEM_PKA_STRONGEST_BASIC>
-2.900356466004401

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
159.92759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-14-[(2S)-2-hydroxy-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98102  0  0  0  0  0  0  0  0999 V2000
   -5.1944   -3.5516    2.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459   -3.6362    1.5485 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.9122   -4.1114    1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 68  1  6
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 30 84  1  0
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 27 77  1  0
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 27 79  1  0
 22 72  1  0
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 12 64  1  0
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 11 62  1  0
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  1 45  1  0
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  3 50  1  0
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 34 88  1  1
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 40 94  1  0
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 37 90  1  0
 37 91  1  0
 36 89  1  1
 38 92  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.194  -3.552   2.826  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.346  -3.636   1.549  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.012  -4.652   0.605  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.912  -4.111   1.903  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.913  -4.062   0.739  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.486  -4.363   1.214  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.649  -3.891   0.259  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.450  -4.503  -1.131  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.864  -4.429   0.797  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.761  -2.332   0.222  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.027  -1.712   1.631  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.876  -0.442   1.432  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.777  -0.171  -0.068  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.480   0.421  -0.260  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.749   0.723  -0.800  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.856   1.228  -0.237  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.888   1.902  -1.052  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.846   2.413  -0.476  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.749   1.877  -2.575  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.631   2.967  -3.218  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.031   4.377  -3.150  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.716   4.831  -4.478  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.755   4.473  -2.307  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.165   5.764  -2.487  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.704   3.410  -2.652  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.266   1.989  -3.003  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.148   1.813  -4.539  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.396   0.892  -2.280  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.369  -0.510  -2.938  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.470  -1.517  -2.179  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.826  -1.614  -0.677  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.227  -2.269  -0.539  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.372  -2.397   0.822  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.767  -1.249   1.425  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.600  -0.676   2.431  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.973   0.463   3.061  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.919   0.963   4.157  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.206  -0.105   5.063  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.672   1.571   2.038  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.942   2.642   2.638  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.858   0.999   0.876  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.682   2.008  -0.129  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.563  -0.222   0.294  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.781  -0.754  -0.783  0.00  0.00           O+0
HETATM   45  H   UNK     0      -6.174  -3.107   2.618  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.348  -4.541   3.270  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.713  -2.927   3.585  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.020  -5.660   1.032  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.047  -4.361   0.392  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.504  -4.688  -0.365  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.949  -5.132   2.305  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.523  -3.486   2.717  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.951  -3.080   0.268  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.197  -4.791  -0.028  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.318  -3.932   2.209  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.398  -5.447   1.375  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.368  -4.459  -1.725  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.210  -5.570  -1.054  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.357  -4.013  -1.684  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.807  -5.399   0.767  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.216  -1.957  -0.110  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.556  -2.397   2.302  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.073  -1.462   2.109  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.904  -0.636   1.757  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.482   0.379   2.041  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.522   1.323   0.105  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.107   1.103   0.810  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.152   0.903  -2.885  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.614   2.982  -2.731  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.832   2.694  -4.261  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.772   5.087  -2.764  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.559   4.901  -4.960  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.011   4.395  -1.245  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.262   5.951  -3.443  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.067   3.773  -3.471  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.017   3.356  -1.797  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.097   1.753  -4.847  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.657   0.905  -4.880  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.587   2.648  -5.090  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.361   1.259  -2.341  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.387  -0.909  -3.024  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.976  -0.443  -3.959  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.563  -2.489  -2.671  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.423  -1.212  -2.300  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.260  -3.237  -1.049  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.512  -2.438   0.503  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.021  -1.661  -0.983  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.795  -1.520   1.849  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.049   0.117   3.544  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.873   1.294   3.735  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.479   1.786   4.727  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.492  -0.850   4.500  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.607   1.993   1.649  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.672   3.217   1.893  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.847   0.739   1.213  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.300   1.527  -0.894  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.527   0.073  -0.140  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.227  -1.589  -1.030  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    4    1    3   33                                             
CONECT    3    2   48   49   50                                             
CONECT    4    2    5   51   52                                             
CONECT    5    6    4   53   54                                             
CONECT    6    5    7   55   56                                             
CONECT    7   10    9    6    8                                             
CONECT    8    7   57   58   59                                             
CONECT    9    7   60                                                       
CONECT   10   11   31    7   61                                             
CONECT   11   12   10   62   63                                             
CONECT   12   13   11   64   65                                             
CONECT   13   31   12   15   14                                             
CONECT   14   13   66                                                       
CONECT   15   16   28   13                                                  
CONECT   16   15   17   67                                                  
CONECT   17   18   19   16                                                  
CONECT   18   17                                                            
CONECT   19   20   26   17   68                                             
CONECT   20   21   19   69   70                                             
CONECT   21   20   23   22   71                                             
CONECT   22   21   72                                                       
CONECT   23   21   25   24   73                                             
CONECT   24   23   74                                                       
CONECT   25   26   23   75   76                                             
CONECT   26   25   28   19   27                                             
CONECT   27   26   77   78   79                                             
CONECT   28   15   29   26   80                                             
CONECT   29   28   30   81   82                                             
CONECT   30   31   29   83   84                                             
CONECT   31   13   10   32   30                                             
CONECT   32   31   85   86   87                                             
CONECT   33    2   34                                                       
CONECT   34   43   35   33   88                                             
CONECT   35   36   34                                                       
CONECT   36   39   35   37   89                                             
CONECT   37   38   36   90   91                                             
CONECT   38   37   92                                                       
CONECT   39   41   36   40   93                                             
CONECT   40   39   94                                                       
CONECT   41   43   39   42   95                                             
CONECT   42   41   96                                                       
CONECT   43   34   41   44   97                                             
CONECT   44   43   98                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   14                                                            
CONECT   67   16                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   34                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  204    0
END

RDKit          3D

98102  0  0  0  0  0  0  0  0999 V2000
   -5.1944   -3.5516    2.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459   -3.6362    1.5485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0118   -4.6521    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9122   -4.1114    1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128   -4.0621    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857   -4.3630    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487   -3.8908    0.2587 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4504   -4.5031   -1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -4.4287    0.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614   -2.3321    0.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0270   -1.7125    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -0.4424    1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767   -0.1711   -0.0679 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4798    0.4208   -0.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485    0.7225   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    1.2275   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    1.9024   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8462    2.4134   -0.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    1.8772   -2.5745 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6308    2.9675   -3.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314    4.3769   -3.1498 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7157    4.8307   -4.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549    4.4728   -2.3069 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1646    5.7642   -2.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    3.4096   -2.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657    1.9887   -3.0034 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1478    1.8129   -4.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    0.8924   -2.2800 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3693   -0.5103   -2.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   -1.5167   -2.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257   -1.6141   -0.6765 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2272   -2.2688   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725   -2.3966    0.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7674   -1.2494    1.4248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6003   -0.6755    2.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725    0.4634    3.0605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9186    0.9631    4.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2057   -0.1053    5.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724    1.5707    2.0384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9424    2.6417    2.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.9990    0.8758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6819    2.0079   -0.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630   -0.2216    0.2941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7811   -0.7538   -0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1741   -3.1070    2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3477   -4.5412    3.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7130   -2.9272    3.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199   -5.6604    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474   -4.3610    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036   -4.6876   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491   -5.1324    2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -3.4860    2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514   -3.0805    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -4.7910   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -3.9315    2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -5.4468    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -4.4588   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097   -5.5702   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -4.0129   -1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -5.3994    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -1.9573   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -2.3974    2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -1.4618    2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -0.6356    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816    0.3786    2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216    1.3225    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071    1.1034    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520    0.9028   -2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6141    2.9818   -2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325    2.6937   -4.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    5.0873   -2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591    4.9014   -4.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    4.3952   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    5.9513   -3.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    3.7734   -3.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167    3.3563   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974    1.7528   -4.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    0.9051   -4.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874    2.6482   -5.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    1.2589   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869   -0.9089   -3.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -0.4428   -3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628   -2.4894   -2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -1.2117   -2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595   -3.2370   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118   -2.4377    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   -1.6609   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -1.5202    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492    0.1173    3.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8731    1.2944    3.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786    1.7864    4.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4925   -0.8495    4.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6075    1.9932    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715    3.2167    1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468    0.7391    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003    1.5269   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268    0.0729   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -1.5885   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 13  1  0
  6  5  1  0
 16 15  2  0
 28 15  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10 31  1  0
 21 20  1  0
 31 32  1  6
 20 19  1  0
 17 18  2  0
 10  7  1  0
 26 25  1  0
  4  2  1  0
 28 29  1  0
  2  1  1  0
 15 13  1  0
  2  3  1  0
 31 30  1  0
  2 33  1  6
 13 14  1  1
  7  9  1  1
 30 29  1  0
 10 61  1  6
 26 28  1  0
 26 19  1  0
 23 21  1  0
 26 27  1  6
 23 25  1  0
 19 17  1  0
 17 16  1  0
  5  4  1  0
 21 22  1  0
  7  6  1  0
 34 43  1  0
 43 41  1  0
 41 39  1  0
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 23 24  1  0
 37 38  1  0
  7  8  1  0
 36 37  1  0
 34 33  1  0
  8 57  1  0
  8 58  1  0
  8 59  1  0
  6 55  1  0
  6 56  1  0
  5 53  1  0
  5 54  1  0
  4 51  1  0
  4 52  1  0
 23 73  1  1
 21 71  1  1
 20 69  1  0
 20 70  1  0
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 25 76  1  0
 19 68  1  6
 16 67  1  0
 30 83  1  0
 30 84  1  0
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 29 82  1  0
 28 80  1  1
 14 66  1  0
 27 77  1  0
 27 78  1  0
 27 79  1  0
 22 72  1  0
 24 74  1  0
 12 64  1  0
 12 65  1  0
 11 62  1  0
 11 63  1  0
 32 85  1  0
 32 86  1  0
 32 87  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  9 60  1  0
 34 88  1  1
 39 93  1  6
 40 94  1  0
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 43 97  1  6
 44 98  1  0
 37 90  1  0
 37 91  1  0
 36 89  1  1
 38 92  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₄O₁₁

Average Mass

626.7840 Da

Monoisotopic Mass

626.36661 Da

IUPAC Name

(1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-14-[(2S)-2-hydroxy-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(O[H])C4=C([H])C(=O)[C@]5([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C33H54O11/c1-29(2,44-28-27(40)26(39)25(38)23(16-34)43-28)9-6-10-32(5,41)24-8-12-33(42)18-13-20(35)19-14-21(36)22(37)15-30(19,3)17(18)7-11-31(24,33)4/h13,17,19,21-28,34,36-42H,6-12,14-16H2,1-5H3/t17-,19-,21+,22-,23+,24-,25+,26-,27+,28-,30+,31+,32-,33+/m0/s1

InChI Key

UEXXIAIQEQISLX-GAOVYPHCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Pfaffia glomerata	JEOL database	Nakamura, S.,et al, Chem. Pharm. Bull. 58, 690(2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Cholesterol
Cholesterol-skeleton
Steroidal glycoside
Cholestane-skeleton
Ecdysteroid
20-hydroxysteroid
Diterpenoid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
2-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
Oxosteroid
3-beta-hydroxysteroid
6-oxosteroid
Terpene glycoside
Delta-7-steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Cyclohexenone
Oxane
Monosaccharide
Fatty acyl
Tertiary alcohol
Cyclic alcohol
Ketone
Secondary alcohol
Acetal
Organoheterocyclic compound
Polyol
Oxacycle
Alcohol
Organic oxide
Primary alcohol
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.21	ALOGPS
logP	-0.086	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	159.93 m³·mol⁻¹	ChemAxon
Polarizability	67.26 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102516565

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nakamura, S.,et al. (2010). Nakamura, S.,et al, Chem. Pharm. Bull. 58, 690(2010). Chem. Pharm. Bull..

Showing NP-Card for pfaffiaglycoside C (NP0039470)

MOL for NP0039470 (pfaffiaglycoside C)

3D MOL for NP0039470 (pfaffiaglycoside C)

3D SDF for NP0039470 (pfaffiaglycoside C)

3D-SDF for NP0039470 (pfaffiaglycoside C)

PDB for NP0039470 (pfaffiaglycoside C)

3D PDB for NP0039470 (pfaffiaglycoside C)

SMILES for NP0039470 (pfaffiaglycoside C)

INCHI for NP0039470 (pfaffiaglycoside C)

Structure for NP0039470 (pfaffiaglycoside C)

3D Structure for NP0039470 (pfaffiaglycoside C)