NP-MRD: Showing NP-Card for 4'-O-glucosylaciculatin (NP0036498)

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Record Information

Version

2.0

Created at

2021-06-20 19:39:22 UTC

Updated at

2021-06-30 00:08:10 UTC

NP-MRD ID

NP0036498

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4'-O-glucosylaciculatin

Provided By

JEOL Database JEOL Logo

Description

4'-O-glucosylaciculatin is found in Chrysopogon aciculatis. 4'-O-glucosylaciculatin was first documented in 2012 (Shen, C. -C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121393D          

 73 77  0  0  0  0            999 V2000
    7.3016    0.0031   -4.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    0.0121   -3.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226    0.0723   -2.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1783    0.1008   -1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0815    0.1367   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2599    0.1572    0.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323    0.1412    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004    0.1554    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6889    0.1804    2.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.1329    2.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    0.1072    1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1192   -1.9633   -3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479   -0.9041   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 54  1  0  0  0  0
M  END

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
    7.3016    0.0031   -4.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 71  1  0
 40 72  1  0
 40 73  1  0
 36 67  1  0
 38 69  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 17 50  1  6
 22 55  1  1
 23 56  1  0
 24 57  1  6
 25 58  1  0
 26 59  1  1
 27 60  1  0
 20 52  1  0
 20 53  1  0
 19 51  1  6
 21 54  1  0
M  END


  Mrv1652306202121393D          

 73 77  0  0  0  0            999 V2000
    7.3016    0.0031   -4.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    0.0121   -3.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226    0.0723   -2.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1783    0.1008   -1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0815    0.1367   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2599    0.1572    0.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323    0.1412    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004    0.1554    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6889    0.1804    2.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.1329    2.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    0.1072    1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    0.0984    2.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874    0.9604    1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    0.9201    1.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289    0.0046    2.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338   -0.1724    3.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381    0.4132    2.2939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0535   -0.0827    0.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266    0.5242    0.0862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7453    0.0256   -1.3345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3821    0.3099   -1.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423    0.1678    0.5501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4265    0.8210   -0.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6234    0.5880    2.0121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9019    0.1261    2.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5050    0.0307    2.8941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6741    0.5514    4.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -0.8327    3.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -0.7922    3.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271    0.1057    0.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    0.1196   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478    0.0934   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793    0.0558   -2.5657 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7560   -1.2957   -2.4587 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2380   -1.1280   -2.5198 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6525   -2.3647   -2.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455   -0.0109   -3.4910 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3090   -0.4070   -4.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    1.3184   -3.0734 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5150    2.2282   -2.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    1.1255   -2.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8793   -0.8858   -4.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1212   -0.0371   -5.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    0.9214   -4.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1734    0.0899   -1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471    0.1787    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    0.1514    3.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    1.6642    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3906    0.5148   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787   -1.0587   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566   -0.1172   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6133   -0.9125    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2770    0.6706    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6617    1.6822    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8965    0.2846    3.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -1.0595    2.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956    0.2494    4.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -1.5487    4.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -1.4892    3.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298    0.2415   -3.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992   -1.8298   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192   -1.9633   -3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479   -0.9041   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157   -2.4095   -3.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430    0.0724   -3.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645    0.2490   -5.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    1.8469   -3.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041    3.1532   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232    2.4879   -3.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192    1.7482   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0  0  0  0
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 29 12  1  0  0  0  0
 33 41  1  0  0  0  0
 10 11  2  0  0  0  0
 11 30  1  0  0  0  0
 31  7  1  0  0  0  0
  8  9  2  0  0  0  0
 33 34  1  0  0  0  0
 41 39  1  0  0  0  0
 39 37  1  0  0  0  0
 37 35  1  0  0  0  0
 35 34  1  0  0  0  0
  5  6  1  0  0  0  0
 39 40  1  0  0  0  0
  4  5  1  0  0  0  0
 35 36  1  0  0  0  0
  3  2  1  0  0  0  0
 37 38  1  0  0  0  0
 15 16  1  0  0  0  0
  5  7  2  0  0  0  0
  2  1  1  0  0  0  0
  3  4  2  0  0  0  0
 11 12  1  0  0  0  0
 31 32  2  0  0  0  0
 12 13  2  0  0  0  0
 32  3  1  0  0  0  0
 13 14  1  0  0  0  0
 31 30  1  0  0  0  0
 14 15  2  0  0  0  0
  7  8  1  0  0  0  0
 17 26  1  0  0  0  0
 26 24  1  0  0  0  0
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 22 19  1  0  0  0  0
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 18 17  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 15 28  1  0  0  0  0
 20 21  1  0  0  0  0
 33 32  1  0  0  0  0
 19 20  1  0  0  0  0
 17 16  1  0  0  0  0
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 10 47  1  0  0  0  0
  6 46  1  0  0  0  0
 33 63  1  6  0  0  0
 13 48  1  0  0  0  0
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 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 39 70  1  6  0  0  0
 37 68  1  6  0  0  0
 35 66  1  1  0  0  0
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 40 71  1  0  0  0  0
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 38 69  1  0  0  0  0
  1 42  1  0  0  0  0
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  1 44  1  0  0  0  0
 17 50  1  6  0  0  0
 22 55  1  1  0  0  0
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 19 51  1  6  0  0  0
 21 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036498

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C([H])=C(OC2=C(C(OC([H])([H])[H])=C1[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C1([H])[H])C1=C([H])C([H])=C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O13/c1-11-23(33)16(32)9-19(38-11)22-18(37-2)8-15(31)21-14(30)7-17(40-27(21)22)12-3-5-13(6-4-12)39-28-26(36)25(35)24(34)20(10-29)41-28/h3-8,11,16,19-20,23-26,28-29,31-36H,9-10H2,1-2H3/t11-,16+,19-,20+,23-,24+,25-,26+,28+/m1/s1

> <INCHI_KEY>
ZULIRTBISMVOJB-QIVYLKGBSA-N

> <FORMULA>
C28H32O13

> <MOLECULAR_WEIGHT>
576.551

> <EXACT_MASS>
576.18429109

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
58.072311662989456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-7-methoxy-2-(4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.43560116099999996

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.155707549598056

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.308902145977861

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
140.01810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-7-methoxy-2-(4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
    7.3016    0.0031   -4.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    0.0121   -3.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226    0.0723   -2.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1783    0.1008   -1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0815    0.1367   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2599    0.1572    0.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323    0.1412    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004    0.1554    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6889    0.1804    2.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.1329    2.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    0.1072    1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    0.0984    2.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874    0.9604    1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    0.9201    1.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289    0.0046    2.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338   -0.1724    3.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381    0.4132    2.2939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0535   -0.0827    0.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266    0.5242    0.0862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7453    0.0256   -1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4265    0.8210   -0.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7478    0.0934   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793    0.0558   -2.5657 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7560   -1.2957   -2.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   -1.1280   -2.5198 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6525   -2.3647   -2.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455   -0.0109   -3.4910 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3090   -0.4070   -4.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5150    2.2282   -2.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    1.1255   -2.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8793   -0.8858   -4.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8600    0.9214   -4.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1734    0.0899   -1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471    0.1787    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    0.1514    3.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    1.6642    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334    1.6042    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8787   -1.0587   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6617    1.6822    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8965    0.2846    3.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -1.0595    2.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956    0.2494    4.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -1.5487    4.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -1.4892    3.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298    0.2415   -3.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992   -1.8298   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192   -1.9633   -3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479   -0.9041   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157   -2.4095   -3.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430    0.0724   -3.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645    0.2490   -5.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    1.8469   -3.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041    3.1532   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232    2.4879   -3.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192    1.7482   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0
 28 29  2  0
 29 12  1  0
 33 41  1  0
 10 11  2  0
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 31  7  1  0
  8  9  2  0
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 37 38  1  0
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  5  7  2  0
  2  1  1  0
  3  4  2  0
 11 12  1  0
 31 32  2  0
 12 13  2  0
 32  3  1  0
 13 14  1  0
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 14 15  2  0
  7  8  1  0
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 19 51  1  6
 21 54  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       7.302   0.003  -4.352  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.036   0.012  -3.701  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.023   0.072  -2.331  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.178   0.101  -1.539  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.082   0.137  -0.150  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.260   0.157   0.547  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.832   0.141   0.467  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.700   0.155   1.931  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.689   0.180   2.657  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.341   0.133   2.488  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.307   0.107   1.639  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.908   0.098   2.095  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.987   0.960   1.485  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.369   0.920   1.820  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.829   0.005   2.765  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.134  -0.172   3.139  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.138   0.413   2.294  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.054  -0.083   0.954  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.027   0.524   0.086  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.745   0.026  -1.335  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.382   0.310  -1.672  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.442   0.168   0.550  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.426   0.821  -0.252  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.623   0.588   2.012  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.902   0.126   2.476  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.505   0.031   2.894  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.674   0.551   4.223  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.089  -0.833   3.404  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.447  -0.792   3.071  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.427   0.106   0.263  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.676   0.120  -0.311  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.748   0.093  -1.721  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.479   0.056  -2.566  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.756  -1.296  -2.459  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.238  -1.128  -2.520  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.653  -2.365  -2.940  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.846  -0.011  -3.491  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.309  -0.407  -4.800  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.509   1.318  -3.073  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.515   2.228  -2.362  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.608   1.125  -2.165  0.00  0.00           O+0
HETATM   42  H   UNK     0       7.879  -0.886  -4.078  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.121  -0.037  -5.430  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.860   0.921  -4.142  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.173   0.090  -1.972  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.047   0.179   1.508  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.243   0.151   3.565  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.322   1.664   0.724  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.033   1.604   1.304  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.024   1.506   2.321  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.869   1.611   0.097  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.391   0.515  -2.070  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.879  -1.059  -1.410  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.857  -0.117  -0.966  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.613  -0.913   0.461  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.277   0.671   0.210  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.662   1.682   2.089  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.896   0.285   3.442  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.600  -1.060   2.972  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.896   0.249   4.731  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.258  -1.549   4.146  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.127  -1.489   3.554  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.730   0.242  -3.617  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.999  -1.830  -1.531  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.119  -1.963  -3.252  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.848  -0.904  -1.520  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.816  -2.410  -3.903  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.243   0.072  -3.577  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.965   0.249  -5.433  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.896   1.847  -3.953  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.004   3.153  -2.038  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.323   2.488  -3.016  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.119   1.748  -1.462  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   32                                                  
CONECT    4    5    3   45                                                  
CONECT    5    6    4    7                                                  
CONECT    6    5   46                                                       
CONECT    7   31    5    8                                                  
CONECT    8   10    9    7                                                  
CONECT    9    8                                                            
CONECT   10    8   11   47                                                  
CONECT   11   10   30   12                                                  
CONECT   12   29   11   13                                                  
CONECT   13   12   14   48                                                  
CONECT   14   13   15   49                                                  
CONECT   15   16   14   28                                                  
CONECT   16   15   17                                                       
CONECT   17   26   18   16   50                                             
CONECT   18   19   17                                                       
CONECT   19   22   18   20   51                                             
CONECT   20   21   19   52   53                                             
CONECT   21   20   54                                                       
CONECT   22   24   19   23   55                                             
CONECT   23   22   56                                                       
CONECT   24   26   22   25   57                                             
CONECT   25   24   58                                                       
CONECT   26   17   24   27   59                                             
CONECT   27   26   60                                                       
CONECT   28   29   15   61                                                  
CONECT   29   28   12   62                                                  
CONECT   30   11   31                                                       
CONECT   31    7   32   30                                                  
CONECT   32   31    3   33                                                  
CONECT   33   41   34   32   63                                             
CONECT   34   33   35   64   65                                             
CONECT   35   37   34   36   66                                             
CONECT   36   35   67                                                       
CONECT   37   39   35   38   68                                             
CONECT   38   37   69                                                       
CONECT   39   41   37   40   70                                             
CONECT   40   39   71   72   73                                             
CONECT   41   33   39                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    4                                                            
CONECT   46    6                                                            
CONECT   47   10                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   17                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   33                                                            
CONECT   64   34                                                            
CONECT   65   34                                                            
CONECT   66   35                                                            
CONECT   67   36                                                            
CONECT   68   37                                                            
CONECT   69   38                                                            
CONECT   70   39                                                            
CONECT   71   40                                                            
CONECT   72   40                                                            
CONECT   73   40                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  154    0
END

RDKit          3D

73 77  0  0  0  0  0  0  0  0999 V2000
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    7.1783    0.1008   -1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2599    0.1572    0.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323    0.1412    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004    0.1554    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6889    0.1804    2.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.1329    2.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    0.1072    1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    0.0984    2.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874    0.9604    1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    0.9201    1.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289    0.0046    2.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0885   -0.8327    3.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -0.7922    3.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271    0.1057    0.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7478    0.0934   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793    0.0558   -2.5657 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7560   -1.2957   -2.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   -1.1280   -2.5198 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6525   -2.3647   -2.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455   -0.0109   -3.4910 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3090   -0.4070   -4.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    1.3184   -3.0734 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5150    2.2282   -2.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    1.1255   -2.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8793   -0.8858   -4.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1212   -0.0371   -5.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    0.9214   -4.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1734    0.0899   -1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471    0.1787    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    0.1514    3.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    1.6642    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334    1.6042    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5998   -1.0595    2.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956    0.2494    4.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -1.5487    4.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -1.4892    3.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298    0.2415   -3.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992   -1.8298   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192   -1.9633   -3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479   -0.9041   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157   -2.4095   -3.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430    0.0724   -3.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645    0.2490   -5.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    1.8469   -3.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041    3.1532   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232    2.4879   -3.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192    1.7482   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0
 28 29  2  0
 29 12  1  0
 33 41  1  0
 10 11  2  0
 11 30  1  0
 31  7  1  0
  8  9  2  0
 33 34  1  0
 41 39  1  0
 39 37  1  0
 37 35  1  0
 35 34  1  0
  5  6  1  0
 39 40  1  0
  4  5  1  0
 35 36  1  0
  3  2  1  0
 37 38  1  0
 15 16  1  0
  5  7  2  0
  2  1  1  0
  3  4  2  0
 11 12  1  0
 31 32  2  0
 12 13  2  0
 32  3  1  0
 13 14  1  0
 31 30  1  0
 14 15  2  0
  7  8  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
 15 28  1  0
 20 21  1  0
 33 32  1  0
 19 20  1  0
 17 16  1  0
  4 45  1  0
 10 47  1  0
  6 46  1  0
 33 63  1  6
 13 48  1  0
 14 49  1  0
 28 61  1  0
 29 62  1  0
 39 70  1  6
 37 68  1  6
 35 66  1  1
 34 64  1  0
 34 65  1  0
 40 71  1  0
 40 72  1  0
 40 73  1  0
 36 67  1  0
 38 69  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 17 50  1  6
 22 55  1  1
 23 56  1  0
 24 57  1  6
 25 58  1  0
 26 59  1  1
 27 60  1  0
 20 52  1  0
 20 53  1  0
 19 51  1  6
 21 54  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₁₃

Average Mass

576.5510 Da

Monoisotopic Mass

576.18429 Da

IUPAC Name

8-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-7-methoxy-2-(4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

Traditional Name

8-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-7-methoxy-2-(4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(=O)C([H])=C(OC2=C(C(OC([H])([H])[H])=C1[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C1([H])[H])C1=C([H])C([H])=C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C28H32O13/c1-11-23(33)16(32)9-19(38-11)22-18(37-2)8-15(31)21-14(30)7-17(40-27(21)22)12-3-5-13(6-4-12)39-28-26(36)25(35)24(34)20(10-29)41-28/h3-8,11,16,19-20,23-26,28-29,31-36H,9-10H2,1-2H3/t11-,16+,19-,20+,23-,24+,25-,26+,28+/m1/s1

InChI Key

ZULIRTBISMVOJB-QIVYLKGBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Chrysopogon aciculatis	JEOL database	Shen, C. -C., et al, J. Nat. Prod. 75, 198 (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	0.27	ALOGPS
logP	-0.44	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.31	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140.02 m³·mol⁻¹	ChemAxon
Polarizability	58.07 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

Shen, C. -C., et al. (2012). Shen, C. -C., et al, J. Nat. Prod. 75, 198 (2012). J. Nat. Prod..

Showing NP-Card for 4'-O-glucosylaciculatin (NP0036498)

MOL for NP0036498 (4'-O-glucosylaciculatin)

3D MOL for NP0036498 (4'-O-glucosylaciculatin)

3D SDF for NP0036498 (4'-O-glucosylaciculatin)

3D-SDF for NP0036498 (4'-O-glucosylaciculatin)

PDB for NP0036498 (4'-O-glucosylaciculatin)

3D PDB for NP0036498 (4'-O-glucosylaciculatin)

SMILES for NP0036498 (4'-O-glucosylaciculatin)

INCHI for NP0036498 (4'-O-glucosylaciculatin)

Structure for NP0036498 (4'-O-glucosylaciculatin)

3D Structure for NP0036498 (4'-O-glucosylaciculatin)