NP-MRD: Showing NP-Card for 6'-O-(cis-1,4-dihydroxycyclohexanacetyl)acteoside (NP0034386)

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Record Information

Version

2.0

Created at

2021-06-20 18:07:50 UTC

Updated at

2021-06-30 00:04:44 UTC

NP-MRD ID

NP0034386

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6'-O-(cis-1,4-dihydroxycyclohexanacetyl)acteoside

Provided By

JEOL Database JEOL Logo

Description

6'-O-(cis-1,4-dihydroxycyclohexanacetyl)acteoside is found in Jacaranda caucana. 6'-O-(cis-1,4-dihydroxycyclohexanacetyl)acteoside was first documented in 2009 (Martin, F., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120073D          

103107  0  0  0  0            999 V2000
    3.3026   -0.2419   -4.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -1.1497   -3.2219 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1364   -1.4859   -2.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -2.2798   -1.1383 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7234   -2.5876   -0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -1.4476    0.5847 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9436   -1.4719    1.9652 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3458   -1.1649    1.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -0.4437    2.8967 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9066   -0.5901    4.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    0.2869    5.1902 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9230    1.7316    5.0542 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0241    2.6214    4.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.8698    4.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525    3.6446    3.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    4.1682    2.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101    4.8628    1.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337    3.9698    2.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849    4.5007    1.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    3.2104    3.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695   -0.6693    2.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -0.5019    1.7017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2891   -0.6817    1.8976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8339    0.4990    2.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432    0.3795    2.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8405   -0.6072    2.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473    1.6602    3.4906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9146    2.7604    2.4490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6664    3.2613    1.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6074    3.9494    3.1470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9585    5.0763    2.1765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7979    4.5667    1.0088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0271    5.6246    0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193    3.4022    0.2937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7640    2.2718    1.2604 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7548   -1.5304    0.6932 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2109   -1.2180   -0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -2.2800   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -3.4388   -1.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -1.7835   -2.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745   -2.6519   -3.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   -2.2508   -5.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -1.1202   -5.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080   -0.7719   -6.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -1.5643   -7.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -1.2784   -9.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -2.6925   -7.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -3.4693   -8.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -3.0462   -6.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -3.6103   -1.7080 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0039   -4.3549   -0.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044   -3.3427   -2.8867 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5691   -4.5913   -3.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5556   -2.4181   -3.9176 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5148   -2.1290   -4.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099    0.6377   -3.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404   -0.7573   -4.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554    0.0974   -5.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809   -0.5771   -2.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439   -1.7219   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -0.5236    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770   -2.4806    2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900   -1.2080    2.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    0.5600    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263   -0.1129    6.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    0.2105    5.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    2.1847    6.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382    1.7296    4.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    2.4507    5.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704    3.8238    4.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    4.5750    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295    5.0259    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5192    3.0600    2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084    0.5219    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -0.8081    0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -1.5511    2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5659    1.4140    4.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143    1.9863    4.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    2.4973    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5252    3.6092    3.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506    4.3611    3.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5036    5.8682    2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431    5.5519    1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7777    4.2434    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1636    5.9390   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7767    3.0229   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    3.7553   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203    1.5106    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6879    1.8087    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -2.5393    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659   -0.7182   -2.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228   -3.7219   -3.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236   -0.5052   -4.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9787    0.1062   -7.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756   -0.4791   -9.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460   -3.0345   -9.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -3.9337   -5.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -4.2473   -2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3422   -5.1382   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473   -2.9093   -2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8842   -4.3695   -4.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270   -2.9507   -4.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2135   -1.5657   -4.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 22  1  0  0  0  0
 22 21  1  0  0  0  0
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  6  5  1  0  0  0  0
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  4 50  1  0  0  0  0
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 37 38  1  0  0  0  0
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  9 10  1  0  0  0  0
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M  END

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
    3.3026   -0.2419   -4.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -1.1497   -3.2219 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1364   -1.4859   -2.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -2.2798   -1.1383 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7234   -2.5876   -0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -1.4476    0.5847 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9436   -1.4719    1.9652 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3458   -1.1649    1.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -0.4437    2.8967 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9066   -0.5901    4.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    0.2869    5.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    1.7316    5.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    2.6214    4.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.8698    4.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525    3.6446    3.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    4.1682    2.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0849    4.5007    1.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    3.2104    3.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695   -0.6693    2.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7979    4.5667    1.0088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0271    5.6246    0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193    3.4022    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7548   -1.5304    0.6932 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2109   -1.2180   -0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -2.2800   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -3.4388   -1.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -1.7835   -2.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120073D          

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M  END
> <DATABASE_ID>
NP0034386

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])C([H])([H])C3=C([H])C([H])=C(O[H])C(O[H])=C3[H])O[C@]2([H])C([H])([H])OC(=O)C([H])([H])[C@@]2(O[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C2([H])[H])C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H48O18/c1-18-29(45)30(46)31(47)36(52-18)55-34-32(48)35(50-13-10-20-3-6-23(40)25(42)15-20)53-26(17-51-28(44)16-37(49)11-8-21(38)9-12-37)33(34)54-27(43)7-4-19-2-5-22(39)24(41)14-19/h2-7,14-15,18,21,26,29-36,38-42,45-49H,8-13,16-17H2,1H3/b7-4+/t18-,21-,26-,29-,30+,31-,32-,33-,34-,35-,36+,37+/m1/s1

> <INCHI_KEY>
DPVXAVLHDIAHDO-NWEWWEFQSA-N

> <FORMULA>
C37H48O18

> <MOLECULAR_WEIGHT>
780.773

> <EXACT_MASS>
780.284064706

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
77.69689133309663

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[({2-[(1s,4s)-1,4-dihydroxycyclohexyl]acetyl}oxy)methyl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.0166361793333327

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.643141761158255

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.010190894666026

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182608994768

> <JCHEM_POLAR_SURFACE_AREA>
291.82

> <JCHEM_REFRACTIVITY>
186.52949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[({2-[(1s,4s)-1,4-dihydroxycyclohexyl]acetyl}oxy)methyl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
    3.3026   -0.2419   -4.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -1.1497   -3.2219 C   0  0  1  0  0  0  0  0  0  0  0  0
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  4 60  1  1
 54102  1  6
 55103  1  0
 52100  1  1
 53101  1  0
 50 98  1  6
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  1
 41 92  1  0
 40 91  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       3.303  -0.242  -4.198  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.043  -1.150  -3.222  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.136  -1.486  -2.172  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.733  -2.280  -1.138  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.723  -2.588  -0.175  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.286  -1.448   0.585  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.944  -1.472   1.965  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.346  -1.165   1.846  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.274  -0.444   2.897  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.907  -0.590   4.174  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.418   0.287   5.190  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.923   1.732   5.054  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.024   2.621   4.226  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.702   2.870   4.633  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.153   3.645   3.848  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.314   4.168   2.651  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.510   4.863   1.809  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.634   3.970   2.263  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.085   4.501   1.089  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.495   3.210   3.042  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.870  -0.669   2.976  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.226  -0.502   1.702  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.289  -0.682   1.898  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.834   0.499   2.523  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.143   0.380   2.879  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.841  -0.607   2.693  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.647   1.660   3.491  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.915   2.760   2.449  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.666   3.261   1.944  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.607   3.949   3.147  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.958   5.076   2.176  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.798   4.567   1.009  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.027   5.625   0.086  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.119   3.402   0.294  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.764   2.272   1.260  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.755  -1.530   0.693  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.211  -1.218  -0.611  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.105  -2.280  -1.394  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.232  -3.439  -1.040  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.272  -1.784  -2.774  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.475  -2.652  -3.776  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.579  -2.251  -5.184  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.311  -1.120  -5.586  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.408  -0.772  -6.939  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.777  -1.564  -7.888  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.834  -1.278  -9.224  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.062  -2.692  -7.497  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.553  -3.469  -8.438  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.038  -3.046  -6.158  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.270  -3.610  -1.708  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.004  -4.355  -0.721  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.204  -3.343  -2.887  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.569  -4.591  -3.499  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.556  -2.418  -3.918  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.515  -2.129  -4.942  0.00  0.00           O+0
HETATM   56  H   UNK     0       2.910   0.638  -3.676  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.440  -0.757  -4.635  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.955   0.097  -5.007  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.881  -0.577  -2.803  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.544  -1.722  -0.655  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.561  -0.524   0.057  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.877  -2.481   2.392  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.690  -1.208   2.760  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.480   0.560   2.517  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.826  -0.113   6.125  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.329   0.211   5.276  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.986   2.185   6.052  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.938   1.730   4.639  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.326   2.451   5.565  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.170   3.824   4.178  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.430   4.575   2.005  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.329   5.026   0.756  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.519   3.060   2.710  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.408   0.522   1.348  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.796  -0.808   0.935  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.481  -1.551   2.538  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.566   1.414   4.038  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.914   1.986   4.238  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.166   2.497   1.590  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.525   3.609   3.643  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.951   4.361   3.924  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.504   5.868   2.704  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.043   5.552   1.801  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.778   4.243   1.379  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.164   5.939  -0.233  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.777   3.023  -0.498  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.216   3.755  -0.221  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.220   1.511   0.688  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.688   1.809   1.629  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.466  -2.539   1.017  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.166  -0.718  -2.933  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.523  -3.722  -3.577  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.824  -0.505  -4.850  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.979   0.106  -7.223  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.376  -0.479  -9.340  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.346  -3.034  -9.289  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.602  -3.934  -5.884  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.434  -4.247  -2.023  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.342  -5.138  -1.198  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.147  -2.909  -2.530  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.884  -4.370  -4.398  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.727  -2.951  -4.401  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.213  -1.566  -4.564  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2   54    3    1   59                                             
CONECT    3    2    4                                                       
CONECT    4   50    3    5   60                                             
CONECT    5    6    4                                                       
CONECT    6    5    7   36   61                                             
CONECT    7    8    9    6   62                                             
CONECT    8    7   63                                                       
CONECT    9   21    7   10   64                                             
CONECT   10   11    9                                                       
CONECT   11   12   10   65   66                                             
CONECT   12   13   11   67   68                                             
CONECT   13   14   20   12                                                  
CONECT   14   13   15   69                                                  
CONECT   15   14   16   70                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   71                                                       
CONECT   18   16   20   19                                                  
CONECT   19   18   72                                                       
CONECT   20   18   13   73                                                  
CONECT   21   22    9                                                       
CONECT   22   36   21   23   74                                             
CONECT   23   24   22   75   76                                             
CONECT   24   23   25                                                       
CONECT   25   27   24   26                                                  
CONECT   26   25                                                            
CONECT   27   28   25   77   78                                             
CONECT   28   29   27   30   35                                             
CONECT   29   28   79                                                       
CONECT   30   28   31   80   81                                             
CONECT   31   30   32   82   83                                             
CONECT   32   34   31   33   84                                             
CONECT   33   32   85                                                       
CONECT   34   35   32   86   87                                             
CONECT   35   28   34   88   89                                             
CONECT   36   22   37    6   90                                             
CONECT   37   36   38                                                       
CONECT   38   40   39   37                                                  
CONECT   39   38                                                            
CONECT   40   41   38   91                                                  
CONECT   41   40   42   92                                                  
CONECT   42   43   49   41                                                  
CONECT   43   42   44   93                                                  
CONECT   44   43   45   94                                                  
CONECT   45   47   44   46                                                  
CONECT   46   45   95                                                       
CONECT   47   48   49   45                                                  
CONECT   48   47   96                                                       
CONECT   49   42   47   97                                                  
CONECT   50    4   52   51   98                                             
CONECT   51   50   99                                                       
CONECT   52   50   54   53  100                                             
CONECT   53   52  101                                                       
CONECT   54   52    2   55  102                                             
CONECT   55   54  103                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    4                                                            
CONECT   61    6                                                            
CONECT   62    7                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65   11                                                            
CONECT   66   11                                                            
CONECT   67   12                                                            
CONECT   68   12                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   17                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   40                                                            
CONECT   92   41                                                            
CONECT   93   43                                                            
CONECT   94   44                                                            
CONECT   95   46                                                            
CONECT   96   48                                                            
CONECT   97   49                                                            
CONECT   98   50                                                            
CONECT   99   51                                                            
CONECT  100   52                                                            
CONECT  101   53                                                            
CONECT  102   54                                                            
CONECT  103   55                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  214    0
END

RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
    3.3026   -0.2419   -4.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -1.1497   -3.2219 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1364   -1.4859   -2.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -2.2798   -1.1383 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7234   -2.5876   -0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -1.4476    0.5847 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9436   -1.4719    1.9652 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3458   -1.1649    1.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -0.4437    2.8967 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9066   -0.5901    4.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    0.2869    5.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    1.7316    5.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    2.6214    4.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.8698    4.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525    3.6446    3.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    4.1682    2.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101    4.8628    1.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337    3.9698    2.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849    4.5007    1.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    3.2104    3.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695   -0.6693    2.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -0.5019    1.7017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2891   -0.6817    1.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339    0.4990    2.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432    0.3795    2.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8405   -0.6072    2.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473    1.6602    3.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    2.7604    2.4490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6664    3.2613    1.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6074    3.9494    3.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585    5.0763    2.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7979    4.5667    1.0088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0271    5.6246    0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193    3.4022    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640    2.2718    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548   -1.5304    0.6932 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2109   -1.2180   -0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -2.2800   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -3.4388   -1.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -1.7835   -2.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745   -2.6519   -3.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   -2.2508   -5.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -1.1202   -5.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080   -0.7719   -6.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -1.5643   -7.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -1.2784   -9.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -2.6925   -7.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -3.4693   -8.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -3.0462   -6.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -3.6103   -1.7080 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0039   -4.3549   -0.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044   -3.3427   -2.8867 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5691   -4.5913   -3.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5556   -2.4181   -3.9176 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5148   -2.1290   -4.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3422   -5.1382   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7270   -2.9507   -4.4006 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

C₃₇H₄₈O₁₈

Average Mass

780.7730 Da

Monoisotopic Mass

780.28406 Da

IUPAC Name

(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[({2-[(1s,4s)-1,4-dihydroxycyclohexyl]acetyl}oxy)methyl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])C([H])([H])C3=C([H])C([H])=C(O[H])C(O[H])=C3[H])O[C@]2([H])C([H])([H])OC(=O)C([H])([H])[C@@]2(O[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C2([H])[H])C([H])=C1O[H]

InChI Identifier

InChI=1S/C37H48O18/c1-18-29(45)30(46)31(47)36(52-18)55-34-32(48)35(50-13-10-20-3-6-23(40)25(42)15-20)53-26(17-51-28(44)16-37(49)11-8-21(38)9-12-37)33(34)54-27(43)7-4-19-2-5-22(39)24(41)14-19/h2-7,14-15,18,21,26,29-36,38-42,45-49H,8-13,16-17H2,1H3/b7-4+/t18-,21-,26-,29-,30+,31-,32-,33-,34-,35-,36+,37+/m1/s1

InChI Key

DPVXAVLHDIAHDO-NWEWWEFQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Jacaranda caucana	JEOL database	Martin, F., et al, J. Nat. Prod. 72, 852 (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	1.26	ALOGPS
logP	1.02	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	291.82 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	186.53 m³·mol⁻¹	ChemAxon
Polarizability	77.7 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

Martin, F., et al. (2009). Martin, F., et al, J. Nat. Prod. 72, 852 (2009). J. Nat. Prod..

Showing NP-Card for 6'-O-(cis-1,4-dihydroxycyclohexanacetyl)acteoside (NP0034386)

MOL for NP0034386 (6'-O-(cis-1,4-dihydroxycyclohexanacetyl)acteoside)

3D MOL for NP0034386 (6'-O-(cis-1,4-dihydroxycyclohexanacetyl)acteoside)

3D SDF for NP0034386 (6'-O-(cis-1,4-dihydroxycyclohexanacetyl)acteoside)

3D-SDF for NP0034386 (6'-O-(cis-1,4-dihydroxycyclohexanacetyl)acteoside)

PDB for NP0034386 (6'-O-(cis-1,4-dihydroxycyclohexanacetyl)acteoside)

3D PDB for NP0034386 (6'-O-(cis-1,4-dihydroxycyclohexanacetyl)acteoside)

SMILES for NP0034386 (6'-O-(cis-1,4-dihydroxycyclohexanacetyl)acteoside)

INCHI for NP0034386 (6'-O-(cis-1,4-dihydroxycyclohexanacetyl)acteoside)

Structure for NP0034386 (6'-O-(cis-1,4-dihydroxycyclohexanacetyl)acteoside)

3D Structure for NP0034386 (6'-O-(cis-1,4-dihydroxycyclohexanacetyl)acteoside)