NP-MRD: Showing NP-Card for (6S,9S)-6,9-dihydroxymegastiman-4-en-9-O-beta-D-apiofuranosyl-(1-6)-O-bet+ (NP0038297)

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Record Information

Version

2.0

Created at

2021-06-20 21:01:36 UTC

Updated at

2021-06-30 00:11:00 UTC

NP-MRD ID

NP0038297

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6S,9S)-6,9-dihydroxymegastiman-4-en-9-O-beta-D-apiofuranosyl-(1-6)-O-bet+

Provided By

JEOL Database JEOL Logo

Description

(6S,9S)-6,9-dihydroxymegastiman-4-en-9-O-beta-D-apiofuranosyl-(1-6)-O-bet+ is found in Casearia sylvestris. (6S,9S)-6,9-dihydroxymegastiman-4-en-9-O-beta-D-apiofuranosyl-(1-6)-O-bet+ was first documented in 2009 (Wang, W., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123013D          

 76 78  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  6  4  1  0
 25 29  1  0
 22 29  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
  6  7  1  0
  4  3  1  0
  3  2  2  0
  2 10  1  0
 10  7  1  0
 25 27  1  0
 10 12  1  0
 29 30  1  0
  7  8  1  6
 22 21  1  0
  7  9  1  0
 10 11  1  1
 27 28  1  0
  4  5  2  0
 17 35  1  0
  2  1  1  0
 35 33  1  0
 12 13  1  0
 33 31  1  0
 13 14  1  0
 14 16  1  0
 31 19  1  0
 14 15  1  0
 19 20  1  0
 17 16  1  0
 29 69  1  6
 22 62  1  1
 24 63  1  0
 24 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 30 70  1  0
 28 68  1  0
 17 58  1  1
 31 71  1  6
 32 72  1  0
 33 73  1  1
 34 74  1  0
 35 75  1  6
 36 76  1  0
 20 60  1  0
 20 61  1  0
 19 59  1  1
  6 41  1  0
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 12 50  1  0
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  8 43  1  0
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 11 49  1  0
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  1 39  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  6
 15 55  1  0
 15 56  1  0
 15 57  1  0
M  END


  Mrv1652306202123013D          

 76 78  0  0  0  0            999 V2000
   -1.3568    0.2164    5.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    1.0446    4.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    2.3831    4.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    3.2554    3.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    4.4528    3.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668    2.6485    1.9268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2160    1.2476    2.0153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2669    0.6601    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    1.3938    2.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001    0.3387    3.0214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1246   -0.8771    3.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -0.0334    2.4627 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8860   -0.9065    3.3742 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1508   -1.3790    2.6427 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0066   -2.2549    3.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -0.2226    2.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310   -0.3423    0.9943 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5388   -0.3064   -0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -0.4005   -1.3548 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8791   -0.3846   -2.3213 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2255   -0.3039   -3.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171   -1.5235   -4.2338 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6526   -2.4144   -4.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   -2.8141   -5.9592 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2985   -2.4804   -6.3213 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4527   -2.2462   -7.7282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703   -3.6053   -5.9298 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0219   -4.7644   -6.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -1.2032   -5.5195 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8510   -0.8693   -5.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874    0.7347   -1.6388 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7921    0.5474   -2.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361    0.8041   -0.5240 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9603    1.9610   -0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812    0.8558    0.8495 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5083    0.8371    1.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -0.5787    5.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850    0.8224    6.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -0.2409    5.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    2.9004    5.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388    3.3394    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298    2.6115    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    1.2783   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858   -0.3511    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    0.6240    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504    2.0492    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2077    0.4252    2.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901    1.8222    3.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277   -1.3751    2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617    0.8763    2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   -0.5995    1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -1.7788    3.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -0.3172    4.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556   -1.9572    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -1.6967    4.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -3.1398    3.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104   -2.5860    3.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911   -1.2857    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -1.3651   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    0.4940   -2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295   -1.2502   -2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3752   -2.0304   -3.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -3.8758   -6.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441   -2.2534   -6.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -1.7284   -7.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797   -3.8939   -4.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076   -3.3115   -6.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -4.4350   -7.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -0.3511   -6.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504   -0.2311   -4.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626    1.6960   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824    1.2473   -2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8166   -0.0546   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4775    2.0624    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    1.8015    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    0.7686    2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 20 21  1  0  0  0  0
  6  4  1  0  0  0  0
 25 29  1  0  0  0  0
 22 29  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
  6  7  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2 10  1  0  0  0  0
 10  7  1  0  0  0  0
 25 27  1  0  0  0  0
 10 12  1  0  0  0  0
 29 30  1  0  0  0  0
  7  8  1  6  0  0  0
 22 21  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  1  0  0  0
 27 28  1  0  0  0  0
  4  5  2  0  0  0  0
 17 35  1  0  0  0  0
  2  1  1  0  0  0  0
 35 33  1  0  0  0  0
 12 13  1  0  0  0  0
 33 31  1  0  0  0  0
 13 14  1  0  0  0  0
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 31 19  1  0  0  0  0
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 17 16  1  0  0  0  0
 29 69  1  6  0  0  0
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 17 58  1  1  0  0  0
 31 71  1  6  0  0  0
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 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 19 59  1  1  0  0  0
  6 41  1  0  0  0  0
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  3 40  1  0  0  0  0
 12 50  1  0  0  0  0
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  8 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 11 49  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 54  1  6  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038297

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1(O[H])C([H])([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(O[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(O[H])C(=C([H])C(=O)C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h7,13,15-21,25,27-32H,5-6,8-11H2,1-4H3/t13-,15-,16-,17+,18-,19+,20-,21-,23+,24+/m0/s1

> <INCHI_KEY>
VXZUZURNJDKPBW-ZQSZVNDPSA-N

> <FORMULA>
C24H40O12

> <MOLECULAR_WEIGHT>
520.572

> <EXACT_MASS>
520.251976728

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.3345317719402

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-[(3S)-3-{[(2S,3S,4R,5R,6S)-6-({[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}butyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-1.5782289340000009

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.307519434605986

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.701516752229308

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
123.20210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(3S)-3-{[(2S,3S,4R,5R,6S)-6-({[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}butyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 78  0  0  0  0  0  0  0  0999 V2000
   -1.3568    0.2164    5.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    1.0446    4.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    2.3831    4.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    3.2554    3.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    4.4528    3.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668    2.6485    1.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160    1.2476    2.0153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2669    0.6601    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    1.3938    2.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001    0.3387    3.0214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1246   -0.8771    3.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -0.0334    2.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -0.9065    3.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508   -1.3790    2.6427 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0066   -2.2549    3.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -0.2226    2.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310   -0.3423    0.9943 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5388   -0.3064   -0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -0.4005   -1.3548 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8791   -0.3846   -2.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -0.3039   -3.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171   -1.5235   -4.2338 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6526   -2.4144   -4.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   -2.8141   -5.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985   -2.4804   -6.3213 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4527   -2.2462   -7.7282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703   -3.6053   -5.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219   -4.7644   -6.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -1.2032   -5.5195 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8510   -0.8693   -5.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874    0.7347   -1.6388 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7921    0.5474   -2.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361    0.8041   -0.5240 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9603    1.9610   -0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812    0.8558    0.8495 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5083    0.8371    1.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -0.5787    5.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850    0.8224    6.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2388    3.3394    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8950    1.2783   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858   -0.3511    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    0.6240    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504    2.0492    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2077    0.4252    2.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901    1.8222    3.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277   -1.3751    2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617    0.8763    2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   -0.5995    1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -1.7788    3.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -0.3172    4.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556   -1.9572    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -1.6967    4.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -3.1398    3.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104   -2.5860    3.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911   -1.2857    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -1.3651   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    0.4940   -2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295   -1.2502   -2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3752   -2.0304   -3.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -3.8758   -6.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441   -2.2534   -6.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -1.7284   -7.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797   -3.8939   -4.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076   -3.3115   -6.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -4.4350   -7.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -0.3511   -6.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504   -0.2311   -4.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626    1.6960   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824    1.2473   -2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8166   -0.0546   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4775    2.0624    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    1.8015    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    0.7686    2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 17  1  0
 31 32  1  0
 33 34  1  0
 35 36  1  0
 20 21  1  0
  6  4  1  0
 25 29  1  0
 22 29  1  0
 22 23  1  0
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  3  2  2  0
  2 10  1  0
 10  7  1  0
 25 27  1  0
 10 12  1  0
 29 30  1  0
  7  8  1  6
 22 21  1  0
  7  9  1  0
 10 11  1  1
 27 28  1  0
  4  5  2  0
 17 35  1  0
  2  1  1  0
 35 33  1  0
 12 13  1  0
 33 31  1  0
 13 14  1  0
 14 16  1  0
 31 19  1  0
 14 15  1  0
 19 20  1  0
 17 16  1  0
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 30 70  1  0
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 17 58  1  1
 31 71  1  6
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 33 73  1  1
 34 74  1  0
 35 75  1  6
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 20 60  1  0
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  6 41  1  0
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 12 50  1  0
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  9 48  1  0
 11 49  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  6
 15 55  1  0
 15 56  1  0
 15 57  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      -1.357   0.216   5.630  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.293   1.045   4.372  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.200   2.383   4.469  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.243   3.255   3.274  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.994   4.453   3.399  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.567   2.648   1.927  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.216   1.248   2.015  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.267   0.660   0.584  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.695   1.394   2.468  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.400   0.339   3.021  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.125  -0.877   3.227  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.005  -0.033   2.463  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.886  -0.907   3.374  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.151  -1.379   2.643  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.007  -2.255   3.551  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.911  -0.223   2.279  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.531  -0.342   0.994  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.539  -0.306  -0.027  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.082  -0.401  -1.355  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.879  -0.385  -2.321  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.225  -0.304  -3.695  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.717  -1.524  -4.234  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.653  -2.414  -4.588  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.852  -2.814  -5.959  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.299  -2.480  -6.321  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.453  -2.246  -7.728  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.270  -3.605  -5.930  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.022  -4.764  -6.731  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.482  -1.203  -5.519  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.851  -0.869  -5.299  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.087   0.735  -1.639  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.792   0.547  -2.879  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.136   0.804  -0.524  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.960   1.961  -0.737  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.481   0.856   0.850  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.508   0.837   1.853  0.00  0.00           O+0
HETATM   37  H   UNK     0      -0.609  -0.579   5.634  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.185   0.822   6.527  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.346  -0.241   5.734  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.120   2.900   5.419  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.239   3.339   1.403  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.630   2.611   1.359  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.895   1.278  -0.069  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.686  -0.351   0.575  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.277   0.624   0.119  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.250   2.049   1.787  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.208   0.425   2.473  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.790   1.822   3.470  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.128  -1.375   2.393  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.562   0.876   2.210  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.126  -0.600   1.533  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.321  -1.779   3.721  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.185  -0.317   4.249  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.856  -1.957   1.758  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.340  -1.697   4.433  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.455  -3.140   3.883  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.910  -2.586   3.029  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.091  -1.286   0.956  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.595  -1.365  -1.452  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.262   0.494  -2.097  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.230  -1.250  -2.139  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.375  -2.030  -3.520  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.608  -3.876  -6.062  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.144  -2.253  -6.581  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.276  -1.728  -7.828  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.180  -3.894  -4.879  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.308  -3.312  -6.122  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.905  -4.435  -7.644  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.032  -0.351  -6.044  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.850  -0.231  -4.548  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.563   1.696  -1.706  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.482   1.247  -2.863  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.817  -0.055  -0.591  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.478   2.062   0.089  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.939   1.802   0.973  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.032   0.769   2.705  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3   10    1                                                  
CONECT    3    4    2   40                                                  
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    4    7   41   42                                             
CONECT    7    6   10    8    9                                             
CONECT    8    7   43   44   45                                             
CONECT    9    7   46   47   48                                             
CONECT   10    2    7   12   11                                             
CONECT   11   10   49                                                       
CONECT   12   10   13   50   51                                             
CONECT   13   12   14   52   53                                             
CONECT   14   13   16   15   54                                             
CONECT   15   14   55   56   57                                             
CONECT   16   14   17                                                       
CONECT   17   18   35   16   58                                             
CONECT   18   19   17                                                       
CONECT   19   18   31   20   59                                             
CONECT   20   21   19   60   61                                             
CONECT   21   20   22                                                       
CONECT   22   29   23   21   62                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   63   64                                             
CONECT   25   29   24   26   27                                             
CONECT   26   25   65                                                       
CONECT   27   25   28   66   67                                             
CONECT   28   27   68                                                       
CONECT   29   25   22   30   69                                             
CONECT   30   29   70                                                       
CONECT   31   32   33   19   71                                             
CONECT   32   31   72                                                       
CONECT   33   34   35   31   73                                             
CONECT   34   33   74                                                       
CONECT   35   36   17   33   75                                             
CONECT   36   35   76                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   17                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   22                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  156    0
END

RDKit          3D

76 78  0  0  0  0  0  0  0  0999 V2000
   -1.3568    0.2164    5.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    1.0446    4.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    2.3831    4.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    3.2554    3.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    4.4528    3.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668    2.6485    1.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160    1.2476    2.0153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2669    0.6601    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    1.3938    2.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001    0.3387    3.0214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1246   -0.8771    3.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -0.0334    2.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -0.9065    3.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508   -1.3790    2.6427 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0066   -2.2549    3.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -0.2226    2.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310   -0.3423    0.9943 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5388   -0.3064   -0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -0.4005   -1.3548 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8791   -0.3846   -2.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -0.3039   -3.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171   -1.5235   -4.2338 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6526   -2.4144   -4.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   -2.8141   -5.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985   -2.4804   -6.3213 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4527   -2.2462   -7.7282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703   -3.6053   -5.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219   -4.7644   -6.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -1.2032   -5.5195 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8510   -0.8693   -5.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874    0.7347   -1.6388 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7921    0.5474   -2.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361    0.8041   -0.5240 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9603    1.9610   -0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812    0.8558    0.8495 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5083    0.8371    1.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -0.5787    5.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850    0.8224    6.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -0.2409    5.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₄₀O₁₂

Average Mass

520.5720 Da

Monoisotopic Mass

520.25198 Da

IUPAC Name

(4S)-4-[(3S)-3-{[(2S,3S,4R,5R,6S)-6-({[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}butyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

Traditional Name

(4S)-4-[(3S)-3-{[(2S,3S,4R,5R,6S)-6-({[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}butyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1(O[H])C([H])([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(O[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(O[H])C(=C([H])C(=O)C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C24H40O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h7,13,15-21,25,27-32H,5-6,8-11H2,1-4H3/t13-,15-,16-,17+,18-,19+,20-,21-,23+,24+/m0/s1

InChI Key

VXZUZURNJDKPBW-ZQSZVNDPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Casearia sylvestris	JEOL database	Wang, W., et al, Chem. Pharm. Bull. 57, 636 (2009)

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	-0.92	ALOGPS
logP	-1.6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	123.2 m³·mol⁻¹	ChemAxon
Polarizability	53.33 Å³	ChemAxon
Number of Rings	3	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

Wang, W., et al. (2009). Wang, W., et al, Chem. Pharm. Bull. 57, 636 (2009). Chem. Pharm. Bull..

Showing NP-Card for (6S,9S)-6,9-dihydroxymegastiman-4-en-9-O-beta-D-apiofuranosyl-(1-6)-O-bet+ (NP0038297)

MOL for NP0038297 ((6S,9S)-6,9-dihydroxymegastiman-4-en-9-O-beta-D-apiofuranosyl-(1-6)-O-bet+)

3D MOL for NP0038297 ((6S,9S)-6,9-dihydroxymegastiman-4-en-9-O-beta-D-apiofuranosyl-(1-6)-O-bet+)

3D SDF for NP0038297 ((6S,9S)-6,9-dihydroxymegastiman-4-en-9-O-beta-D-apiofuranosyl-(1-6)-O-bet+)

3D-SDF for NP0038297 ((6S,9S)-6,9-dihydroxymegastiman-4-en-9-O-beta-D-apiofuranosyl-(1-6)-O-bet+)

PDB for NP0038297 ((6S,9S)-6,9-dihydroxymegastiman-4-en-9-O-beta-D-apiofuranosyl-(1-6)-O-bet+)

3D PDB for NP0038297 ((6S,9S)-6,9-dihydroxymegastiman-4-en-9-O-beta-D-apiofuranosyl-(1-6)-O-bet+)

SMILES for NP0038297 ((6S,9S)-6,9-dihydroxymegastiman-4-en-9-O-beta-D-apiofuranosyl-(1-6)-O-bet+)

INCHI for NP0038297 ((6S,9S)-6,9-dihydroxymegastiman-4-en-9-O-beta-D-apiofuranosyl-(1-6)-O-bet+)

Structure for NP0038297 ((6S,9S)-6,9-dihydroxymegastiman-4-en-9-O-beta-D-apiofuranosyl-(1-6)-O-bet+)

3D Structure for NP0038297 ((6S,9S)-6,9-dihydroxymegastiman-4-en-9-O-beta-D-apiofuranosyl-(1-6)-O-bet+)