NP-MRD: Showing NP-Card for rehmaglutoside C (NP0036970)

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Record Information

Version

2.0

Created at

2021-06-20 20:00:25 UTC

Updated at

2021-06-30 00:08:54 UTC

NP-MRD ID

NP0036970

Secondary Accession Numbers

None

Natural Product Identification

Common Name

rehmaglutoside C

Provided By

JEOL Database JEOL Logo

Description

rehmaglutoside C is found in Rehmannia glutinosa. rehmaglutoside C was first documented in 2012 (Liu, Y. -F., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122003D          

 89 93  0  0  0  0            999 V2000
   -2.6485   -3.3074   -4.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093   -2.3951   -3.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -1.5960   -2.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817   -1.4210   -2.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737   -0.5576   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428   -0.4114   -0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521   -1.0978   -1.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    0.5817    0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7516   -0.2556    1.6733 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9443   -0.2039    3.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    0.6035    3.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725    1.9386    2.5213 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8285    2.1396    2.0692 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6643    2.0453    3.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0920   -1.0325    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7658   -0.7750    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2955   -0.2803    3.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4184    0.6412    3.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7428    2.6842    3.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4978    1.4010    4.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4203    2.4271    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
 33 32  1  0  0  0  0
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M  END

     RDKit          3D

 89 93  0  0  0  0  0  0  0  0999 V2000
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    7.6343   -1.7506    1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0920   -1.0325    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7658   -0.7750    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2955   -0.2803    3.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4184    0.6412    3.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7428    2.6842    3.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7696    2.7086    5.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978    1.4010    4.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    3.5788    4.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081    4.6786   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759    3.6415   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    2.4271    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411    0.7861    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3334    0.5338    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7420    1.5466    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7979    1.1361   -1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6022    2.8431   -2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2211    0.4509   -4.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1691    2.1019   -5.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5932    1.5419   -5.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0458   -0.1894   -6.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1884   -1.3089   -4.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9203   -1.4541   -4.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
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  3  2  1  0
  2  1  1  0
 32  5  2  0
 38 46  1  0
 46 44  1  0
 17 26  1  0
 26 24  1  0
 24 22  1  0
 22 19  1  0
 19 18  1  0
 18 17  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 44 42  1  0
 20 21  1  0
 42 40  1  0
 40 39  1  0
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 42 43  1  0
 31 30  1  0
 14 15  1  0
 15 28  1  0
 28 29  1  0
 29 30  2  0
 14 31  1  0
 44 45  1  0
 46 47  1  0
 36 37  1  0
 31  9  1  0
  9 10  1  0
 10 11  1  0
 11 14  1  0
  9  8  1  0
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 11 13  1  1
 36 33  2  0
 14 59  1  1
 15 16  1  0
  6  7  2  0
 11 12  1  0
  5  4  1  0
 31 74  1  1
  4  3  2  0
 33 34  1  0
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 34 35  1  0
 40 41  1  0
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 19 20  1  0
 17 16  1  0
 32 75  1  0
  4 51  1  0
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  1 49  1  0
  1 50  1  0
 38 79  1  6
 42 84  1  1
 43 85  1  0
 44 86  1  6
 45 87  1  0
 46 88  1  1
 47 89  1  0
 41 81  1  0
 41 82  1  0
 41 83  1  0
 40 80  1  6
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 12 55  1  0
 12 56  1  0
 12 57  1  0
 35 76  1  0
 35 77  1  0
 35 78  1  0
M  END


  Mrv1652306202122003D          

 89 93  0  0  0  0            999 V2000
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   -3.6093   -2.3951   -3.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -1.5960   -2.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817   -1.4210   -2.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737   -0.5576   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428   -0.4114   -0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521   -1.0978   -1.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    0.5817    0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    0.7941    0.6233 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7516   -0.2556    1.6733 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9844    0.5211    2.9766 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9443   -0.2039    3.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    0.6035    3.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725    1.9386    2.5213 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8285    2.1396    2.0692 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6643    2.0453    3.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0451    1.9149    2.8759 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.8241   -0.9308    1.2816 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1226   -1.0960    0.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6750    3.4187    4.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0742    3.8262    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    3.2652    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5207   -1.1204   -2.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1191    0.0209   -2.9691 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.4231   -0.7859   -5.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0920   -1.0325    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7658   -0.7750    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2955   -0.2803    3.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4184    0.6412    3.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4081    4.6786   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759    3.6415   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
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 32  5  2  0  0  0  0
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 31  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
  9  8  1  0  0  0  0
  6  8  1  0  0  0  0
 11 13  1  1  0  0  0
 36 33  2  0  0  0  0
 14 59  1  1  0  0  0
 15 16  1  0  0  0  0
  6  7  2  0  0  0  0
 11 12  1  0  0  0  0
  5  4  1  0  0  0  0
 31 74  1  1  0  0  0
  4  3  2  0  0  0  0
 33 34  1  0  0  0  0
  3 36  1  0  0  0  0
 34 35  1  0  0  0  0
 40 41  1  0  0  0  0
 38 37  1  0  0  0  0
 19 20  1  0  0  0  0
 17 16  1  0  0  0  0
 32 75  1  0  0  0  0
  4 51  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
 38 79  1  6  0  0  0
 42 84  1  1  0  0  0
 43 85  1  0  0  0  0
 44 86  1  6  0  0  0
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 41 81  1  0  0  0  0
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 41 83  1  0  0  0  0
 40 80  1  6  0  0  0
 17 61  1  6  0  0  0
 22 66  1  1  0  0  0
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 24 68  1  6  0  0  0
 25 69  1  0  0  0  0
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 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 19 62  1  6  0  0  0
 21 65  1  0  0  0  0
 15 60  1  6  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
  9 52  1  6  0  0  0
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 10 54  1  0  0  0  0
 13 58  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036970

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O17/c1-11-19(32)21(34)23(36)28(43-11)46-25-14(40-3)7-12(8-15(25)41-4)26(38)44-16-9-30(2,39)18-13(16)5-6-42-27(18)47-29-24(37)22(35)20(33)17(10-31)45-29/h5-8,11,13,16-24,27-29,31-37,39H,9-10H2,1-4H3/t11-,13+,16-,17-,18-,19-,20-,21+,22+,23-,24-,27+,28+,29+,30+/m1/s1

> <INCHI_KEY>
KCPUTZOAXAJLIB-VQYINTKTSA-N

> <FORMULA>
C30H42O17

> <MOLECULAR_WEIGHT>
674.649

> <EXACT_MASS>
674.242199892

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
67.96361583068415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-5-yl 3,5-dimethoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-2.201068665333335

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.43311251906255

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.908090621252835

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847601928057

> <JCHEM_POLAR_SURFACE_AREA>
252.74999999999994

> <JCHEM_REFRACTIVITY>
153.39080000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-5-yl 3,5-dimethoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 93  0  0  0  0  0  0  0  0999 V2000
   -2.6485   -3.3074   -4.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093   -2.3951   -3.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7516   -0.2556    1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844    0.5211    2.9766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7154    0.6035    3.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8285    2.1396    2.0692 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6643    2.0453    3.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3148    2.6973    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    1.2041    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343   -1.7506    1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7658   -0.7750    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2955   -0.2803    3.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4184    0.6412    3.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      -2.648  -3.307  -4.166  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.609  -2.395  -3.643  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.205  -1.596  -2.602  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.882  -1.421  -2.200  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.574  -0.558  -1.138  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.143  -0.411  -0.756  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.752  -1.098  -1.222  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.008   0.582   0.154  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.349   0.794   0.623  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.752  -0.256   1.673  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.984   0.521   2.977  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.944  -0.204   3.910  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.715   0.604   3.648  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.373   1.939   2.521  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.829   2.140   2.069  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.664   2.045   3.227  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.045   1.915   2.876  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.286   0.621   2.323  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.665   0.431   1.972  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.824  -0.931   1.282  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.123  -1.096   0.723  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.550   0.522   3.226  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.935   0.367   2.898  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.332   1.875   3.906  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.078   1.905   5.133  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.847   2.102   4.178  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.675   3.419   4.723  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.029   3.433   1.472  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.074   3.826   0.579  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.870   3.265   0.442  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.415   2.157   1.339  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.598   0.129  -0.467  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.928  -0.038  -0.856  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.992   0.584  -0.262  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.771   1.224   0.988  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.221  -0.886  -1.940  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.521  -1.120  -2.331  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.119   0.021  -2.969  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.278   0.427  -2.230  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.934   1.560  -2.809  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.077   1.954  -1.880  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.444   1.224  -4.217  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.023   2.370  -4.845  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.283   0.719  -5.077  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.792   0.287  -6.350  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.543  -0.424  -4.385  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.423  -0.786  -5.212  0.00  0.00           O+0
HETATM   48  H   UNK     0      -2.239  -3.950  -3.380  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.854  -2.774  -4.698  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.159  -3.950  -4.890  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.067  -1.937  -2.701  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.045   0.767  -0.226  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.990  -1.034   1.793  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.682  -0.734   1.343  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.136   0.390   4.811  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.899  -0.434   3.430  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.507  -1.150   4.252  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.863   1.009   4.521  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.142   2.668   3.311  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.114   1.372   1.338  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.315   2.697   2.155  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.967   1.204   1.252  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.634  -1.751   1.983  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.092  -1.032   0.473  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.766  -0.775   1.391  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.296  -0.280   3.930  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.418   0.641   3.706  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.743   2.684   3.290  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.770   2.709   5.599  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.498   1.401   4.947  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.710   3.579   4.725  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.408   4.679  -0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.176   3.642  -0.305  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.420   2.427   1.721  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.341   0.786   0.357  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.333   0.534   1.718  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.149   2.116   0.864  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.742   1.547   1.375  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.413   0.861  -3.039  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.231   2.402  -2.848  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.694   2.162  -0.875  0.00  0.00           H+0
HETATM   82  H   UNK     0      -9.798   1.136  -1.778  0.00  0.00           H+0
HETATM   83  H   UNK     0      -9.602   2.843  -2.241  0.00  0.00           H+0
HETATM   84  H   UNK     0      -9.221   0.451  -4.169  0.00  0.00           H+0
HETATM   85  H   UNK     0      -9.169   2.102  -5.775  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.593   1.542  -5.303  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.046  -0.189  -6.768  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.188  -1.309  -4.333  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.920  -1.454  -4.697  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   36                                                  
CONECT    4    5    3   51                                                  
CONECT    5    6   32    4                                                  
CONECT    6    5    8    7                                                  
CONECT    7    6                                                            
CONECT    8    9    6                                                       
CONECT    9   31   10    8   52                                             
CONECT   10    9   11   53   54                                             
CONECT   11   10   14   13   12                                             
CONECT   12   11   55   56   57                                             
CONECT   13   11   58                                                       
CONECT   14   15   31   11   59                                             
CONECT   15   14   28   16   60                                             
CONECT   16   15   17                                                       
CONECT   17   26   18   16   61                                             
CONECT   18   19   17                                                       
CONECT   19   22   18   20   62                                             
CONECT   20   21   19   63   64                                             
CONECT   21   20   65                                                       
CONECT   22   24   19   23   66                                             
CONECT   23   22   67                                                       
CONECT   24   26   22   25   68                                             
CONECT   25   24   69                                                       
CONECT   26   17   24   27   70                                             
CONECT   27   26   71                                                       
CONECT   28   15   29                                                       
CONECT   29   28   30   72                                                  
CONECT   30   31   29   73                                                  
CONECT   31   30   14    9   74                                             
CONECT   32   33    5   75                                                  
CONECT   33   32   36   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   76   77   78                                             
CONECT   36   37   33    3                                                  
CONECT   37   36   38                                                       
CONECT   38   46   39   37   79                                             
CONECT   39   40   38                                                       
CONECT   40   42   39   41   80                                             
CONECT   41   40   81   82   83                                             
CONECT   42   44   40   43   84                                             
CONECT   43   42   85                                                       
CONECT   44   46   42   45   86                                             
CONECT   45   44   87                                                       
CONECT   46   38   44   47   88                                             
CONECT   47   46   89                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    4                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   17                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   38                                                            
CONECT   80   40                                                            
CONECT   81   41                                                            
CONECT   82   41                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
CONECT   87   45                                                            
CONECT   88   46                                                            
CONECT   89   47                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  186    0
END

RDKit          3D

89 93  0  0  0  0  0  0  0  0999 V2000
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   -3.6093   -2.3951   -3.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8285    2.1396    2.0692 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6643    2.0453    3.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0451    1.9149    2.8759 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.8241   -0.9308    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2777    0.4268   -2.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0766    1.9544   -1.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4436    1.2236   -4.2173 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.0920   -1.0325    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7658   -0.7750    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2955   -0.2803    3.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4184    0.6412    3.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7696    2.7086    5.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 76  1  0
 35 77  1  0
 35 78  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O₁₇

Average Mass

674.6490 Da

Monoisotopic Mass

674.24220 Da

IUPAC Name

(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-5-yl 3,5-dimethoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate

Traditional Name

(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-5-yl 3,5-dimethoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H42O17/c1-11-19(32)21(34)23(36)28(43-11)46-25-14(40-3)7-12(8-15(25)41-4)26(38)44-16-9-30(2,39)18-13(16)5-6-42-27(18)47-29-24(37)22(35)20(33)17(10-31)45-29/h5-8,11,13,16-24,27-29,31-37,39H,9-10H2,1-4H3/t11-,13+,16-,17-,18-,19-,20-,21+,22+,23-,24-,27+,28+,29+,30+/m1/s1

InChI Key

KCPUTZOAXAJLIB-VQYINTKTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, 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
Rehmannia glutinosa	JEOL database	Liu, Y. -F., et al, J. Nat. Prod. 75, 1625 (2012)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.56	ALOGPS
logP	-2.2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	252.75 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	153.39 m³·mol⁻¹	ChemAxon
Polarizability	67.96 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

Not Available

References

General References

Liu, Y. -F., et al. (2012). Liu, Y. -F., et al, J. Nat. Prod. 75, 1625 (2012). J. Nat. Prod..

Showing NP-Card for rehmaglutoside C (NP0036970)

MOL for NP0036970 (rehmaglutoside C)

3D MOL for NP0036970 (rehmaglutoside C)

3D SDF for NP0036970 (rehmaglutoside C)

3D-SDF for NP0036970 (rehmaglutoside C)

PDB for NP0036970 (rehmaglutoside C)

3D PDB for NP0036970 (rehmaglutoside C)

SMILES for NP0036970 (rehmaglutoside C)

INCHI for NP0036970 (rehmaglutoside C)

Structure for NP0036970 (rehmaglutoside C)

3D Structure for NP0036970 (rehmaglutoside C)