NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(9s)-4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate (NP0237117)

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Record Information

Version

2.0

Created at

2022-09-06 20:10:22 UTC

Updated at

2022-09-06 20:10:22 UTC

NP-MRD ID

NP0237117

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(9s)-4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate

Description

10-Hydroxyaloin B 6'-catate belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. [(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(9s)-4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate is found in Aloe claviflora. Based on a literature review very few articles have been published on 10-Hydroxyaloin B 6'-catate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062222102D          

 34 37  0  0  1  0            999 V2000
    6.7020    3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1717    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4539    1.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592    2.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165    2.3582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4862    1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.8695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6131    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    2.6447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5791    2.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    3.2767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6397    4.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    3.1335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2646    3.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  1  0  0  0
  9 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 28  1  0  0  0  0
  9 28  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  1  6  0  0  0
M  END

     RDKit          3D

 58 61  0  0  0  0  0  0  0  0999 V2000
    7.0528   -0.6560   -0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9364   -0.5458    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.5293    1.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489   -0.4577   -0.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120   -0.3498    0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856   -0.2775   -0.2129 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1915   -0.1726    0.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739    0.3452    0.0271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1092   -0.0707    0.9177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9030    0.4809    2.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302   -1.5526    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978   -2.0149    1.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725   -3.3846    1.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937   -4.2829    1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -3.8317    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558   -4.7714   -0.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -2.4793    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -1.9820   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -2.7421   -1.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -0.5603   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3519   -0.1392   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1941   -0.9372   -1.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7258    1.2009   -0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398    2.0705   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622    3.5052   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1891    3.6690    0.9561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763    1.6369    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    0.3239    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    1.8079   -0.1272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5367    2.3257   -1.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808    2.1221   -0.5252 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4472    2.5191    0.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    0.9253   -1.1309 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9479    0.6271   -2.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0477    0.2972   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8059   -1.4960   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0297   -0.7791   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514    0.5895    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098   -1.1728    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040   -1.1920   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -0.0894   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647   -0.1843    2.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -1.3995    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -3.7580    2.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976   -5.3449    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094   -4.7798   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2850   -1.8407   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6567    1.5279   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588    4.1504   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9364    3.7258   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3881    4.6220    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312    2.4173    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    2.3295    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    3.2456   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    2.9543   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    3.4929    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647    1.1822   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   -0.3202   -2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
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 13 14  2  0
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 17 18  1  0
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 18 20  1  0
 20 21  2  0
 21 22  1  0
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 23 24  2  0
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 24 27  1  0
 27 28  2  0
 33  6  1  0
 28  9  1  0
 17 11  1  0
 28 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  6
  8 41  1  6
 29 53  1  1
 30 54  1  0
 31 55  1  6
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 33 57  1  6
 34 58  1  0
 10 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
M  END


  Mrv1652309062222102D          

 34 37  0  0  1  0            999 V2000
    6.7020    3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1717    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4539    1.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592    2.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165    2.3582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4862    1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.8695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6131    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    2.6447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5791    2.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    3.2767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6397    4.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    3.1335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2646    3.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  1  0  0  0
  9 11  1  1  0  0  0
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 33 34  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0237117

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@]1(O)C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(CO)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O11/c1-9(25)33-8-15-18(28)20(30)21(31)22(34-15)23(32)11-3-2-4-13(26)16(11)19(29)17-12(23)5-10(7-24)6-14(17)27/h2-6,15,18,20-22,24,26-28,30-32H,7-8H2,1H3/t15-,18-,20+,21-,22-,23+/m1/s1

> <INCHI_KEY>
NMZNYMHJMSGXQQ-GXAGFCNZSA-N

> <FORMULA>
C23H24O11

> <MOLECULAR_WEIGHT>
476.434

> <EXACT_MASS>
476.131861593

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.60564958792618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9S)-4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]oxan-2-yl]methyl acetate

> <JCHEM_LOGP>
-0.052135584333332735

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.82486278860088

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.162825626646885

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8953656598833266

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
114.28869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9S)-4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      12.510   6.227   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.521   5.047   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.047   3.600   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      10.004   5.314   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.014   4.135   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.497   4.402   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.508   3.222   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.991   3.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.011   3.490   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.464   4.937   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.948   5.204   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.454   6.117   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.927   7.564   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.971   5.849   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.961   7.029   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   33                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10   11   28                                             
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   11   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   20    9                                                  
CONECT   29    8   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    6   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Value	Source
10-Hydroxyaloin b 6'-catic acid	Generator

Chemical Formula

C₂₃H₂₄O₁₁

Average Mass

476.4340 Da

Monoisotopic Mass

476.13186 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@]1(O)C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(CO)C=C12

InChI Identifier

InChI=1S/C23H24O11/c1-9(25)33-8-15-18(28)20(30)21(31)22(34-15)23(32)11-3-2-4-13(26)16(11)19(29)17-12(23)5-10(7-24)6-14(17)27/h2-6,15,18,20-22,24,26-28,30-32H,7-8H2,1H3/t15-,18-,20+,21-,22-,23+/m1/s1

InChI Key

NMZNYMHJMSGXQQ-GXAGFCNZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aloe claviflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
C-glycosyl compound
Glycosyl compound
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Oxane
Tertiary alcohol
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Dialkyl ether
Oxacycle
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Alcohol
Carbonyl group
Organic oxide
Aromatic alcohol
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

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

8823611

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10648253

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(9s)-4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate (NP0237117)

MOL for NP0237117 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(9s)-4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate)

3D MOL for NP0237117 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(9s)-4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate)

3D SDF for NP0237117 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(9s)-4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate)

3D-SDF for NP0237117 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(9s)-4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate)

PDB for NP0237117 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(9s)-4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate)

3D PDB for NP0237117 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(9s)-4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate)

SMILES for NP0237117 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(9s)-4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate)

INCHI for NP0237117 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(9s)-4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate)

Structure for NP0237117 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(9s)-4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate)

3D Structure for NP0237117 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(9s)-4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate)