NP-MRD: Showing NP-Card for nervilifordizin A (NP0041561)

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Record Information

Version

2.0

Created at

2021-06-20 23:26:40 UTC

Updated at

2021-06-30 00:16:09 UTC

NP-MRD ID

NP0041561

Secondary Accession Numbers

None

Natural Product Identification

Common Name

nervilifordizin A

Provided By

JEOL Database JEOL Logo

Description

nervilifordizin A is found in Nervilia fordii. nervilifordizin A was first documented in 2012 (Zhang, L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101263D          

 76 80  0  0  0  0            999 V2000
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    3.1281    2.4044    6.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
    3.1975    3.8142    7.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281    2.4044    6.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0
 12 30  1  0
  7  8  1  0
 43 42  1  0
 42 32  1  0
 32 10  2  0
 10  8  1  0
 30 28  1  0
  8  9  2  0
  3  2  1  0
 28 17  1  0
  5  6  1  0
 17 14  1  0
 32 33  1  0
 14 13  1  0
 33 41  2  0
 13 12  1  0
 41 38  1  0
 38 36  2  0
 17 18  1  0
 36 35  1  0
 28 29  1  0
 35 34  2  0
 34 33  1  0
 30 31  1  0
 36 37  1  0
 38 39  1  0
 26 27  1  0
 39 40  1  0
 10 11  1  0
 15 16  1  0
 19 18  1  0
 12 11  1  0
 14 15  1  0
 19 56  1  1
 22 59  1  6
 23 60  1  0
 24 61  1  1
 25 62  1  0
 26 63  1  6
 27 64  1  0
 21 57  1  0
 21 58  1  0
 12 50  1  6
 17 55  1  1
 28 65  1  6
 29 66  1  0
 30 67  1  1
 31 68  1  0
 15 52  1  0
 15 53  1  0
 14 51  1  6
  1 45  1  0
  1 46  1  0
  1 47  1  0
 44 76  1  0
  4 48  1  0
  6 49  1  0
 41 75  1  0
 35 70  1  0
 34 69  1  0
 37 71  1  0
 40 72  1  0
 40 73  1  0
 40 74  1  0
 16 54  1  0
M  END


  Mrv1652306212101263D          

 76 80  0  0  0  0            999 V2000
    3.1975    3.8142    7.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281    2.4044    6.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    1.9363    5.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    0.5432    5.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -0.0640    4.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -1.4318    4.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    0.7179    3.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    0.1178    2.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354   -1.1043    2.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407    1.0553    2.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961    0.5835    1.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -0.3177    0.1447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5143   -1.6559    0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326   -2.5956   -0.3565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0866   -3.9775    0.2521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5767   -4.0052    1.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157   -2.4888   -1.8147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5157   -3.4127   -2.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -3.4154   -3.9843 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1057   -2.4664   -4.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -2.4194   -6.0279 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2278   -3.7623   -6.6784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0598   -3.7293   -8.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841   -4.8741   -6.0121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1573   -6.1453   -6.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106   -4.8294   -4.4952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2546   -5.8302   -3.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -1.0169   -2.2817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9785   -0.8204   -3.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553   -0.0206   -1.2451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4341    1.3107   -1.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983    2.3756    2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    3.3822    1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052    3.4269    1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607    4.3696    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108    5.2665   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792    6.1780   -0.8748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118    5.2515   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128    6.1974   -0.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    6.1973   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    4.3063    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    2.9374    3.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404    2.1040    4.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    2.7173    5.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038    4.3012    6.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813    4.0157    7.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191    4.2279    7.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303   -0.0740    6.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353   -1.7353    4.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867   -0.1681    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476   -2.4025   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -4.1925    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -4.7723   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -3.1392    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630   -2.8115   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122   -3.2020   -4.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303   -2.1091   -6.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5485   -1.6392   -6.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -3.9768   -6.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298   -4.6563   -8.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441   -4.7874   -6.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804   -6.8095   -5.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201   -5.0963   -4.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455   -5.7211   -2.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729   -0.7758   -2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668    0.1263   -3.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -0.0821   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842    1.9213   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967    2.7276    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6458    4.4080    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817    6.7096   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956    5.2508   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    6.9945   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    6.4152    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232    4.2614    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    3.8014    5.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 19 26  1  0  0  0  0
 26 24  1  0  0  0  0
 24 22  1  0  0  0  0
 43 44  2  0  0  0  0
  7  5  2  0  0  0  0
  5  4  1  0  0  0  0
  4  3  2  0  0  0  0
 44  3  1  0  0  0  0
 22 21  1  0  0  0  0
  7 43  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 12 30  1  0  0  0  0
  7  8  1  0  0  0  0
 43 42  1  0  0  0  0
 42 32  1  0  0  0  0
 32 10  2  0  0  0  0
 10  8  1  0  0  0  0
 30 28  1  0  0  0  0
  8  9  2  0  0  0  0
  3  2  1  0  0  0  0
 28 17  1  0  0  0  0
  5  6  1  0  0  0  0
 17 14  1  0  0  0  0
 32 33  1  0  0  0  0
 14 13  1  0  0  0  0
 33 41  2  0  0  0  0
 13 12  1  0  0  0  0
 41 38  1  0  0  0  0
 38 36  2  0  0  0  0
 17 18  1  0  0  0  0
 36 35  1  0  0  0  0
 28 29  1  0  0  0  0
 35 34  2  0  0  0  0
 34 33  1  0  0  0  0
 30 31  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 26 27  1  0  0  0  0
 39 40  1  0  0  0  0
 10 11  1  0  0  0  0
 15 16  1  0  0  0  0
 19 18  1  0  0  0  0
 12 11  1  0  0  0  0
 14 15  1  0  0  0  0
 19 56  1  1  0  0  0
 22 59  1  6  0  0  0
 23 60  1  0  0  0  0
 24 61  1  1  0  0  0
 25 62  1  0  0  0  0
 26 63  1  6  0  0  0
 27 64  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 12 50  1  6  0  0  0
 17 55  1  1  0  0  0
 28 65  1  6  0  0  0
 29 66  1  0  0  0  0
 30 67  1  1  0  0  0
 31 68  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 14 51  1  6  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
 44 76  1  0  0  0  0
  4 48  1  0  0  0  0
  6 49  1  0  0  0  0
 41 75  1  0  0  0  0
 35 70  1  0  0  0  0
 34 69  1  0  0  0  0
 37 71  1  0  0  0  0
 40 72  1  0  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
 16 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041561

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C1=C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[C@@]3([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(OC([H])([H])[H])C([H])=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O16/c1-38-11-6-13(31)18-16(7-11)41-24(10-3-4-12(30)15(5-10)39-2)26(20(18)34)44-28-23(37)21(35)25(17(8-29)42-28)43-27-22(36)19(33)14(32)9-40-27/h3-7,14,17,19,21-23,25,27-33,35-37H,8-9H2,1-2H3/t14-,17-,19+,21-,22-,23-,25-,27+,28+/m0/s1

> <INCHI_KEY>
DYNBQIOQPQJIMA-DCOZCXBNSA-N

> <FORMULA>
C28H32O16

> <MOLECULAR_WEIGHT>
624.548

> <EXACT_MASS>
624.16903495

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
61.32081259577579

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-0.9935478876666657

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.027970462157109

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.144629791459154

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813868865087123

> <JCHEM_POLAR_SURFACE_AREA>
243.51999999999995

> <JCHEM_REFRACTIVITY>
144.6909

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
    3.1975    3.8142    7.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281    2.4044    6.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    1.9363    5.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    0.5432    5.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -0.0640    4.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -1.4318    4.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    0.7179    3.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    0.1178    2.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354   -1.1043    2.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407    1.0553    2.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961    0.5835    1.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -0.3177    0.1447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5143   -1.6559    0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326   -2.5956   -0.3565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0866   -3.9775    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767   -4.0052    1.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157   -2.4888   -1.8147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5157   -3.4127   -2.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -3.4154   -3.9843 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1057   -2.4664   -4.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -2.4194   -6.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278   -3.7623   -6.6784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0598   -3.7293   -8.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841   -4.8741   -6.0121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1573   -6.1453   -6.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106   -4.8294   -4.4952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2546   -5.8302   -3.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -1.0169   -2.2817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9785   -0.8204   -3.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553   -0.0206   -1.2451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4341    1.3107   -1.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983    2.3756    2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    3.3822    1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052    3.4269    1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607    4.3696    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108    5.2665   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792    6.1780   -0.8748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118    5.2515   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128    6.1974   -0.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    6.1973   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    4.3063    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    2.9374    3.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404    2.1040    4.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    2.7173    5.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038    4.3012    6.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813    4.0157    7.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191    4.2279    7.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303   -0.0740    6.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353   -1.7353    4.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867   -0.1681    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476   -2.4025   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -4.1925    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -4.7723   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -3.1392    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630   -2.8115   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122   -3.2020   -4.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303   -2.1091   -6.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5485   -1.6392   -6.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -3.9768   -6.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298   -4.6563   -8.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441   -4.7874   -6.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804   -6.8095   -5.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201   -5.0963   -4.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455   -5.7211   -2.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729   -0.7758   -2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668    0.1263   -3.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -0.0821   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842    1.9213   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967    2.7276    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6458    4.4080    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817    6.7096   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956    5.2508   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    6.9945   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    6.4152    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232    4.2614    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    3.8014    5.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 19 26  1  0
 26 24  1  0
 24 22  1  0
 43 44  2  0
  7  5  2  0
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  4  3  2  0
 44  3  1  0
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 30 28  1  0
  8  9  2  0
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 28 17  1  0
  5  6  1  0
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 22 59  1  6
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 24 61  1  1
 25 62  1  0
 26 63  1  6
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 21 57  1  0
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 12 50  1  6
 17 55  1  1
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 14 51  1  6
  1 45  1  0
  1 46  1  0
  1 47  1  0
 44 76  1  0
  4 48  1  0
  6 49  1  0
 41 75  1  0
 35 70  1  0
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 37 71  1  0
 40 72  1  0
 40 73  1  0
 40 74  1  0
 16 54  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.197   3.814   7.060  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.128   2.404   6.886  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.302   1.936   5.902  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.244   0.543   5.802  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.439  -0.064   4.841  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.443  -1.432   4.813  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.681   0.718   3.966  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.180   0.118   2.936  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.235  -1.104   2.832  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.941   1.055   2.057  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.796   0.584   1.072  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.176  -0.318   0.145  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.514  -1.656   0.482  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.833  -2.596  -0.357  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.087  -3.978   0.252  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.577  -4.005   1.589  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.316  -2.489  -1.815  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.516  -3.413  -2.574  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.754  -3.415  -3.984  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.106  -2.466  -4.614  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.100  -2.419  -6.028  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.228  -3.762  -6.678  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.060  -3.729  -8.076  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.584  -4.874  -6.012  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.157  -6.145  -6.528  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.411  -4.829  -4.495  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.255  -5.830  -3.903  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.213  -1.017  -2.282  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.978  -0.820  -3.487  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.755  -0.021  -1.245  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.434   1.311  -1.685  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.798   2.376   2.283  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.503   3.382   1.467  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.905   3.427   1.434  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.561   4.370   0.644  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.811   5.266  -0.104  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.479   6.178  -0.875  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.412   5.252  -0.084  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.813   6.197  -0.875  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.610   6.197  -0.908  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.761   4.306   0.709  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.033   2.937   3.234  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.740   2.104   4.061  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.547   2.717   5.026  0.00  0.00           C+0
HETATM   45  H   UNK     0       3.604   4.301   6.168  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.881   4.016   7.890  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.219   4.228   7.326  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.830  -0.074   6.479  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.835  -1.735   4.102  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.087  -0.168   0.134  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.248  -2.402  -0.294  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.159  -4.192   0.309  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.594  -4.772  -0.315  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.811  -3.139   1.988  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.363  -2.812  -1.884  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.812  -3.202  -4.184  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.130  -2.109  -6.245  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.549  -1.639  -6.441  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.298  -3.977  -6.570  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.030  -4.656  -8.377  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.644  -4.787  -6.282  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.580  -6.809  -5.947  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.620  -5.096  -4.230  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.145  -5.721  -2.938  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.173  -0.776  -2.533  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.867   0.126  -3.707  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.851  -0.082  -1.221  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.884   1.921  -1.069  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.497   2.728   2.022  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.646   4.408   0.614  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.782   6.710  -1.306  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.996   5.251  -1.301  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.928   6.995  -1.587  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.027   6.415   0.081  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.323   4.261   0.752  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.565   3.801   5.070  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3                                                       
CONECT    3    4   44    2                                                  
CONECT    4    5    3   48                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5   49                                                       
CONECT    7    5   43    8                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10   32    8   11                                                  
CONECT   11   10   12                                                       
CONECT   12   30   13   11   50                                             
CONECT   13   14   12                                                       
CONECT   14   17   13   15   51                                             
CONECT   15   16   14   52   53                                             
CONECT   16   15   54                                                       
CONECT   17   28   14   18   55                                             
CONECT   18   17   19                                                       
CONECT   19   26   20   18   56                                             
CONECT   20   21   19                                                       
CONECT   21   22   20   57   58                                             
CONECT   22   24   21   23   59                                             
CONECT   23   22   60                                                       
CONECT   24   26   22   25   61                                             
CONECT   25   24   62                                                       
CONECT   26   19   24   27   63                                             
CONECT   27   26   64                                                       
CONECT   28   30   17   29   65                                             
CONECT   29   28   66                                                       
CONECT   30   12   28   31   67                                             
CONECT   31   30   68                                                       
CONECT   32   42   10   33                                                  
CONECT   33   32   41   34                                                  
CONECT   34   35   33   69                                                  
CONECT   35   36   34   70                                                  
CONECT   36   38   35   37                                                  
CONECT   37   36   71                                                       
CONECT   38   41   36   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   72   73   74                                             
CONECT   41   33   38   75                                                  
CONECT   42   43   32                                                       
CONECT   43   44    7   42                                                  
CONECT   44   43    3   76                                                  
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    4                                                            
CONECT   49    6                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   19                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   37                                                            
CONECT   72   40                                                            
CONECT   73   40                                                            
CONECT   74   40                                                            
CONECT   75   41                                                            
CONECT   76   44                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  160    0
END

RDKit          3D

76 80  0  0  0  0  0  0  0  0999 V2000
    3.1975    3.8142    7.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281    2.4044    6.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    1.9363    5.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    0.5432    5.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -0.0640    4.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -1.4318    4.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    0.7179    3.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    0.1178    2.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354   -1.1043    2.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407    1.0553    2.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961    0.5835    1.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -0.3177    0.1447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5143   -1.6559    0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326   -2.5956   -0.3565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0866   -3.9775    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767   -4.0052    1.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157   -2.4888   -1.8147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5157   -3.4127   -2.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -3.4154   -3.9843 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1057   -2.4664   -4.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -2.4194   -6.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278   -3.7623   -6.6784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0598   -3.7293   -8.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841   -4.8741   -6.0121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1573   -6.1453   -6.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106   -4.8294   -4.4952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2546   -5.8302   -3.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -1.0169   -2.2817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9785   -0.8204   -3.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553   -0.0206   -1.2451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4341    1.3107   -1.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983    2.3756    2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    3.3822    1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052    3.4269    1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607    4.3696    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108    5.2665   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792    6.1780   -0.8748 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8128    6.1974   -0.8752 O   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

C₂₈H₃₂O₁₆

Average Mass

624.5480 Da

Monoisotopic Mass

624.16903 Da

IUPAC Name

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

Traditional Name

3-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C1=C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[C@@]3([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(OC([H])([H])[H])C([H])=C2O1

InChI Identifier

InChI=1S/C28H32O16/c1-38-11-6-13(31)18-16(7-11)41-24(10-3-4-12(30)15(5-10)39-2)26(20(18)34)44-28-23(37)21(35)25(17(8-29)42-28)43-27-22(36)19(33)14(32)9-40-27/h3-7,14,17,19,21-23,25,27-33,35-37H,8-9H2,1-2H3/t14-,17-,19+,21-,22-,23-,25-,27+,28+/m0/s1

InChI Key

DYNBQIOQPQJIMA-DCOZCXBNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Nervilia fordii	JEOL database	Zhang, L., et al, Phytochem. Lett. 5, 104 (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	-0.05	ALOGPS
logP	-0.99	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	7.14	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	243.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	144.69 m³·mol⁻¹	ChemAxon
Polarizability	61.32 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

Zhang, L., et al. (2012). Zhang, L., et al, Phytochem. Lett. 5, 104 (2012). Phytochem..

Showing NP-Card for nervilifordizin A (NP0041561)

MOL for NP0041561 (nervilifordizin A)

3D MOL for NP0041561 (nervilifordizin A)

3D SDF for NP0041561 (nervilifordizin A)

3D-SDF for NP0041561 (nervilifordizin A)

PDB for NP0041561 (nervilifordizin A)

3D PDB for NP0041561 (nervilifordizin A)

SMILES for NP0041561 (nervilifordizin A)

INCHI for NP0041561 (nervilifordizin A)

Structure for NP0041561 (nervilifordizin A)

3D Structure for NP0041561 (nervilifordizin A)