NP-MRD: Showing NP-Card for Rotiorinol C (NP0006438)

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Record Information

Version

2.0

Created at

2020-12-09 03:27:12 UTC

Updated at

2021-07-15 16:54:48 UTC

NP-MRD ID

NP0006438

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rotiorinol C

Provided By

NPAtlas

Description

ROTIORINOL C is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Rotiorinol C is found in Arcopilus cupreus, Chactomium cupreum CC3003 and Chaetomium. Based on a literature review very few articles have been published on ROTIORINOL C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118273D          

 55 57  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118273D          

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    2.8375   -1.8250   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -2.3444    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    1.6829    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2276    0.8424    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4675   -1.6178    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468   -1.1378    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130   -1.8287    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    0.6940   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5771    2.0151   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7075    1.1734   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    0.7961    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0340   -1.1836    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    3.1174    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4792    2.1396    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324    3.8524   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506    0.8221   -2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449    2.5033   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798    1.1047   -2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28  4  1  0  0  0  0
 25  5  1  0  0  0  0
 22  7  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  6 33  1  0  0  0  0
  8 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  1  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  1  0  0  0
 24 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006438

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])[C@@]([H])(C(\[H])=C(\C(\[H])=C(/[H])C1=C([H])C2=C([H])C3=C(C(=O)C([H])([H])[H])C(=O)O[C@@]3(C([H])([H])[H])[C@]([H])(O[H])C2=C([H])O1)/C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O6/c1-13(9-14(2)7-8-24)5-6-17-10-16-11-19-20(15(3)25)22(27)29-23(19,4)21(26)18(16)12-28-17/h5-6,9-12,14,21,24,26H,7-8H2,1-4H3/b6-5+,13-9+/t14-,21+,23+/m0/s1

> <INCHI_KEY>
KRCVYHUEUHHWKT-XOEIKTSYSA-N

> <FORMULA>
C23H26O6

> <MOLECULAR_WEIGHT>
398.455

> <EXACT_MASS>
398.172938557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.24227054459735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E,5S)-7-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-9a-methyl-2H,9H,9aH-furo[3,2-g]isochromen-2-one

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
1.2035111499999986

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.21068170478451

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.181658724296959

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8316732519187906

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
113.7438

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E,5S)-7-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
   -5.8185   -3.0806    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7123   -1.9403    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9620   -2.1548    0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3256   -0.5536    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159   -0.1473   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796   -0.7969   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925   -0.0767   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514   -0.6574   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157    0.1286    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573   -0.4243    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    0.3460    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -0.2066    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471   -1.5951    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598    0.5972    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    0.2258    0.6290 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2572   -1.1386    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859    0.9143   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1275    0.5282   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3954   -0.8019   -0.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509    1.4799    0.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126    2.0394    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083    1.3306    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042    2.0376    0.3102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9094    3.3062   -0.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662    1.3234   -0.4971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8920    1.4654   -1.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4663    1.6930   -0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2438    0.6012   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4959    0.5205    0.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4873   -3.3871   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9901   -2.9213    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4297   -3.9707    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302   -1.8445   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -1.7108   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188   -1.4708   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    1.3997    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529   -1.8640   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -1.8250   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -2.3444    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    1.6829    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2276    0.8424    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4675   -1.6178    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468   -1.1378    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130   -1.8287    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    0.6940   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5771    2.0151   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7075    1.1734   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    0.7961    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0340   -1.1836    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    3.1174    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4792    2.1396    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324    3.8524   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506    0.8221   -2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449    2.5033   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798    1.1047   -2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  9 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28  4  1  0
 25  5  1  0
 22  7  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  1
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 21 50  1  0
 23 51  1  1
 24 52  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.819  -3.081   0.460  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.712  -1.940   0.351  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.962  -2.155   0.543  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.326  -0.554   0.040  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.116  -0.147  -0.191  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.780  -0.797  -0.236  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.692  -0.077  -0.014  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.351  -0.657  -0.043  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.316   0.129   0.184  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.057  -0.424   0.162  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.079   0.346   0.385  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.460  -0.207   0.363  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.647  -1.595   0.024  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.460   0.597   0.604  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.864   0.226   0.629  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.257  -1.139   1.023  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.686   0.914  -0.417  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.127   0.528  -0.335  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.395  -0.802  -0.528  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.451   1.480   0.447  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.713   2.039   0.477  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.808   1.331   0.262  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.104   2.038   0.310  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.909   3.306  -0.236  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.166   1.323  -0.497  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.892   1.465  -1.991  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.466   1.693  -0.270  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.244   0.601  -0.002  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.496   0.521   0.183  0.00  0.00           O+0
HETATM   30  H   UNK     0      -5.487  -3.387  -0.551  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.990  -2.921   1.184  0.00  0.00           H+0
HETATM   32  H   UNK     0      -6.430  -3.971   0.813  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.730  -1.845  -0.457  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.252  -1.711  -0.249  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.119  -1.471  -0.034  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.920   1.400   0.588  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.553  -1.864  -0.552  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.837  -1.825  -0.767  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.402  -2.344   0.807  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.201   1.683   0.808  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.228   0.842   1.582  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.468  -1.618   1.676  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.147  -1.138   1.749  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.613  -1.829   0.242  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.359   0.694  -1.453  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.577   2.015  -0.269  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.707   1.173  -1.045  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.566   0.796   0.673  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.034  -1.184   0.140  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.764   3.117   0.691  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.479   2.140   1.346  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.732   3.852  -0.217  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.651   0.822  -2.497  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.045   2.503  -2.309  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.880   1.105  -2.196  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   28                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    7   33                                                  
CONECT    7    6    8   22                                                  
CONECT    8    7    9   34                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   12   36                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   37   38   39                                             
CONECT   14   12   15   40                                                  
CONECT   15   14   16   17   41                                             
CONECT   16   15   42   43   44                                             
CONECT   17   15   18   45   46                                             
CONECT   18   17   19   47   48                                             
CONECT   19   18   49                                                       
CONECT   20    9   21                                                       
CONECT   21   20   22   50                                                  
CONECT   22   21   23    7                                                  
CONECT   23   22   24   25   51                                             
CONECT   24   23   52                                                       
CONECT   25   23   26   27    5                                             
CONECT   26   25   53   54   55                                             
CONECT   27   25   28                                                       
CONECT   28   27   29    4                                                  
CONECT   29   28                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    6                                                            
CONECT   34    8                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   21                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   26                                                            
CONECT   54   26                                                            
CONECT   55   26                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

RDKit          3D

55 57  0  0  0  0  0  0  0  0999 V2000
   -5.8185   -3.0806    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7123   -1.9403    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9620   -2.1548    0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3256   -0.5536    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159   -0.1473   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796   -0.7969   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925   -0.0767   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514   -0.6574   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157    0.1286    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573   -0.4243    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    0.3460    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -0.2066    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471   -1.5951    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598    0.5972    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    0.2258    0.6290 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2572   -1.1386    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859    0.9143   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1275    0.5282   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3954   -0.8019   -0.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509    1.4799    0.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126    2.0394    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083    1.3306    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042    2.0376    0.3102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9094    3.3062   -0.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662    1.3234   -0.4971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8920    1.4654   -1.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4663    1.6930   -0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2438    0.6012   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4959    0.5205    0.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4873   -3.3871   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9901   -2.9213    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4297   -3.9707    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302   -1.8445   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -1.7108   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188   -1.4708   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    1.3997    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529   -1.8640   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -1.8250   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -2.3444    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    1.6829    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2276    0.8424    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4675   -1.6178    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468   -1.1378    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130   -1.8287    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    0.6940   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5771    2.0151   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7075    1.1734   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    0.7961    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0340   -1.1836    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    3.1174    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4792    2.1396    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324    3.8524   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506    0.8221   -2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449    2.5033   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798    1.1047   -2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  9 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28  4  1  0
 25  5  1  0
 22  7  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  1
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 21 50  1  0
 23 51  1  1
 24 52  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Value	Source
6-Acetyl-3-(3,5-dimethyl-1E,3E-heptadien-7-ol)-9R-hydroxy-8a(R)-methyl-7H-furo[2,3-g]-2-benzopyran-7-one	ChEBI

Chemical Formula

C₂₃H₂₆O₆

Average Mass

398.4550 Da

Monoisotopic Mass

398.17294 Da

IUPAC Name

(9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E,5S)-7-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-9a-methyl-2H,9H,9aH-furo[3,2-g]isochromen-2-one

Traditional Name

(9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E,5S)-7-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-9a-methyl-9H-furo[3,2-g]isochromen-2-one

CAS Registry Number

Not Available

SMILES

C[C@@H](CCO)\C=C(/C)\C=C\C1=CC2=CC3=C(C(C)=O)C(=O)O[C@@]3(C)[C@H](O)C2=CO1

InChI Identifier

InChI=1S/C23H26O6/c1-13(9-14(2)7-8-24)5-6-17-10-16-11-19-20(15(3)25)22(27)29-23(19,4)21(26)18(16)12-28-17/h5-6,9-12,14,21,24,26H,7-8H2,1-4H3/b6-5+,13-9+/t14-,21+,23+/m0/s1

InChI Key

KRCVYHUEUHHWKT-XOEIKTSYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arcopilus cupreus	LOTUS Database	35616633
Chactomium cupreum CC3003	-	KNApSAcK
Chaetomium	NPAtlas	16792406

Species Where Detected

Species Name	Source	Reference
Chaetomium cupreum CC3003	KNApSAcK Database	22123792

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	2.72	ALOGPS
logP	1.2	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.18	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	113.74 m³·mol⁻¹	ChemAxon
Polarizability	44.24 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA004488

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00048847

Chemspider ID

9878707

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11703984

PDB ID

Not Available

ChEBI ID

68786

Good Scents ID

Not Available

References

General References

Showing NP-Card for Rotiorinol C (NP0006438)

MOL for NP0006438 (Rotiorinol C)

3D MOL for NP0006438 (Rotiorinol C)

3D SDF for NP0006438 (Rotiorinol C)

3D-SDF for NP0006438 (Rotiorinol C)

PDB for NP0006438 (Rotiorinol C)

3D PDB for NP0006438 (Rotiorinol C)

SMILES for NP0006438 (Rotiorinol C)

INCHI for NP0006438 (Rotiorinol C)

Structure for NP0006438 (Rotiorinol C)

3D Structure for NP0006438 (Rotiorinol C)