NP-MRD: Showing NP-Card for (2r,3'r,6's,7'r)-6'-[(1s)-1-hydroxyoctyl]-3'-methyl-4',12'-dioxaspiro[furan-2,11'-tricyclo[7.4.0.0³,⁷]tridecan]-1'(9')-ene-2',5,5'-trione (NP0239388)

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Record Information

Version

2.0

Created at

2022-09-06 22:58:48 UTC

Updated at

2022-09-06 22:58:49 UTC

NP-MRD ID

NP0239388

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3'r,6's,7'r)-6'-[(1s)-1-hydroxyoctyl]-3'-methyl-4',12'-dioxaspiro[furan-2,11'-tricyclo[7.4.0.0³,⁷]tridecan]-1'(9')-ene-2',5,5'-trione

Description

Sequoiamonascin A belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review very few articles have been published on Sequoiamonascin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072200582D          

 30 33  0  0  1  0            999 V2000
   -6.9260   -3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2116   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971   -3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681   -3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -2.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9247   -2.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -3.3552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1240   -4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -4.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170   -4.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955   -3.6327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5804   -4.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -3.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -4.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574   -2.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -2.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4566   -3.0196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8603   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672   -1.1074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1823   -0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193    0.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -0.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -1.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -2.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 10 21  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 28  1  6  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 30  1  0  0  0  0
M  END

     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
    7.2259    0.9224   -1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3402   -0.1711   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9660    0.3078    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506    0.8131    1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462   -0.2456    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1487    0.3228    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.7675    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -0.2331    0.4832 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4159    0.2039    1.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604   -1.2304   -0.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4035   -2.4330    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987   -3.0509    1.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -2.7985    0.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -2.0737   -0.1649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0455   -2.7308   -1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130   -1.8219    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197   -2.6343    0.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626   -0.5686   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652    0.4473   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    0.2275   -1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -0.7264    0.0086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1982    1.7872   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4892    1.6526   -0.1176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0842    2.9414    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1687    3.0579    1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354    1.8561    2.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699    1.6464    3.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2305    1.0216    1.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173    0.8048   -0.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8210   -0.4767   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    0.9715   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9494    0.8086   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4371    1.9235   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7008   -1.0146   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4155   -0.4823   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1814   -0.4617    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6355    1.1728    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389    1.6522    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3705    1.1659    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588   -1.1719    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269   -0.5159   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    0.7004    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386    1.1613    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559   -0.9870   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163   -1.6842    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    0.6645   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -0.4504    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -1.5724   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251   -2.0772   -2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360   -3.5028   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -3.3181   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -0.0593   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825    1.1977   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795   -0.3483    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5282    2.0211   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486    2.5836   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4338    3.7417   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5630    3.8917    2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -1.0557    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0831   -1.0050   -1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  2  0
 18 30  1  0
 30 29  1  0
 23 29  1  6
 23 22  1  0
 23 28  1  0
 28 26  1  0
 26 27  2  0
 26 25  1  0
 25 24  2  0
 18 16  1  0
 16 17  2  0
 16 14  1  0
 14 15  1  6
 14 13  1  0
 13 11  1  0
 11 12  2  0
 11 10  1  0
 14 21  1  0
 22 19  1  0
 24 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  6
  9 47  1  0
 10 48  1  6
 21 54  1  1
 20 52  1  0
 20 53  1  0
 30 59  1  0
 30 60  1  0
 22 55  1  0
 22 56  1  0
 25 58  1  0
 24 57  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
M  END


  Mrv1652309072200582D          

 30 33  0  0  1  0            999 V2000
   -6.9260   -3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2116   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971   -3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681   -3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -2.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9247   -2.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -3.3552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1240   -4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -4.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170   -4.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955   -3.6327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5804   -4.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -3.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -4.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574   -2.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -2.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4566   -3.0196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8603   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672   -1.1074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1823   -0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193    0.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -0.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -1.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -2.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 10 21  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 28  1  6  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239388

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC[C@H](O)[C@@H]1[C@H]2CC3=C(CO[C@]4(C3)OC(=O)C=C4)C(=O)[C@]2(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O7/c1-3-4-5-6-7-8-17(24)19-16-11-14-12-23(10-9-18(25)29-23)28-13-15(14)20(26)22(16,2)30-21(19)27/h9-10,16-17,19,24H,3-8,11-13H2,1-2H3/t16-,17+,19+,22-,23+/m1/s1

> <INCHI_KEY>
IWTQEDJIBDRKRZ-BJKNJWTHSA-N

> <FORMULA>
C23H30O7

> <MOLECULAR_WEIGHT>
418.486

> <EXACT_MASS>
418.199153306

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.750081623222925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3'R,6'S,7'R)-6'-[(1S)-1-hydroxyoctyl]-3'-methyl-5H-4',12'-dioxaspiro[furan-2,11'-tricyclo[7.4.0.0^{3,7}]tridecan]-1'(9')-ene-2',5,5'-trione

> <JCHEM_LOGP>
3.8499528816666673

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.680419294072163

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9385846007728356

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
108.7564

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3'R,6'S,7'R)-6'-[(1S)-1-hydroxyoctyl]-3'-methyl-4',12'-dioxaspiro[furan-2,11'-tricyclo[7.4.0.0^{3,7}]tridecan]-1'(9')-ene-2',5,5'-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0     -12.929  -6.263   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.595  -5.493   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.261  -6.263   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.928  -5.493   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.594  -6.263   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.260  -5.493   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.926  -6.263   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.593  -5.493   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.593  -3.953   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.259  -6.263   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.098  -7.795   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.243  -8.825   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.592  -8.115   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.178  -6.781   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.083  -8.027   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.685  -6.461   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.715  -7.605   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.160  -4.996   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.130  -3.852   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.376  -4.172   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.852  -5.637   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.606  -2.387   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.112  -2.067   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.207  -0.821   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.112   0.425   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.577  -0.051   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.823   0.854   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.577  -1.591   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.143  -3.212   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.667  -4.676   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   21                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16   21                                             
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   30                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   10   14                                                  
CONECT   22   19   23                                                       
CONECT   23   22   24   28   29                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   23                                                       
CONECT   29   23   30                                                       
CONECT   30   29   18                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₀O₇

Average Mass

418.4860 Da

Monoisotopic Mass

418.19915 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCC[C@H](O)[C@@H]1[C@H]2CC3=C(CO[C@]4(C3)OC(=O)C=C4)C(=O)[C@]2(C)OC1=O

InChI Identifier

InChI=1S/C23H30O7/c1-3-4-5-6-7-8-17(24)19-16-11-14-12-23(10-9-18(25)29-23)28-13-15(14)20(26)22(16,2)30-21(19)27/h9-10,16-17,19,24H,3-8,11-13H2,1-2H3/t16-,17+,19+,22-,23+/m1/s1

InChI Key

IWTQEDJIBDRKRZ-BJKNJWTHSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Ketal
Cyclohexenone
Alpha-acyloxy ketone
2-furanone
Dicarboxylic acid or derivatives
Pyran
Gamma butyrolactone
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Carboxylic acid ester
Secondary alcohol
Lactone
Ketone
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aldehyde
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00053780

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101252367

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3'r,6's,7'r)-6'-[(1s)-1-hydroxyoctyl]-3'-methyl-4',12'-dioxaspiro[furan-2,11'-tricyclo[7.4.0.0³,⁷]tridecan]-1'(9')-ene-2',5,5'-trione (NP0239388)

MOL for NP0239388 ((2r,3'r,6's,7'r)-6'-[(1s)-1-hydroxyoctyl]-3'-methyl-4',12'-dioxaspiro[furan-2,11'-tricyclo[7.4.0.0³,⁷]tridecan]-1'(9')-ene-2',5,5'-trione)

3D MOL for NP0239388 ((2r,3'r,6's,7'r)-6'-[(1s)-1-hydroxyoctyl]-3'-methyl-4',12'-dioxaspiro[furan-2,11'-tricyclo[7.4.0.0³,⁷]tridecan]-1'(9')-ene-2',5,5'-trione)

3D SDF for NP0239388 ((2r,3'r,6's,7'r)-6'-[(1s)-1-hydroxyoctyl]-3'-methyl-4',12'-dioxaspiro[furan-2,11'-tricyclo[7.4.0.0³,⁷]tridecan]-1'(9')-ene-2',5,5'-trione)

3D-SDF for NP0239388 ((2r,3'r,6's,7'r)-6'-[(1s)-1-hydroxyoctyl]-3'-methyl-4',12'-dioxaspiro[furan-2,11'-tricyclo[7.4.0.0³,⁷]tridecan]-1'(9')-ene-2',5,5'-trione)

PDB for NP0239388 ((2r,3'r,6's,7'r)-6'-[(1s)-1-hydroxyoctyl]-3'-methyl-4',12'-dioxaspiro[furan-2,11'-tricyclo[7.4.0.0³,⁷]tridecan]-1'(9')-ene-2',5,5'-trione)

3D PDB for NP0239388 ((2r,3'r,6's,7'r)-6'-[(1s)-1-hydroxyoctyl]-3'-methyl-4',12'-dioxaspiro[furan-2,11'-tricyclo[7.4.0.0³,⁷]tridecan]-1'(9')-ene-2',5,5'-trione)

SMILES for NP0239388 ((2r,3'r,6's,7'r)-6'-[(1s)-1-hydroxyoctyl]-3'-methyl-4',12'-dioxaspiro[furan-2,11'-tricyclo[7.4.0.0³,⁷]tridecan]-1'(9')-ene-2',5,5'-trione)

INCHI for NP0239388 ((2r,3'r,6's,7'r)-6'-[(1s)-1-hydroxyoctyl]-3'-methyl-4',12'-dioxaspiro[furan-2,11'-tricyclo[7.4.0.0³,⁷]tridecan]-1'(9')-ene-2',5,5'-trione)

Structure for NP0239388 ((2r,3'r,6's,7'r)-6'-[(1s)-1-hydroxyoctyl]-3'-methyl-4',12'-dioxaspiro[furan-2,11'-tricyclo[7.4.0.0³,⁷]tridecan]-1'(9')-ene-2',5,5'-trione)

3D Structure for NP0239388 ((2r,3'r,6's,7'r)-6'-[(1s)-1-hydroxyoctyl]-3'-methyl-4',12'-dioxaspiro[furan-2,11'-tricyclo[7.4.0.0³,⁷]tridecan]-1'(9')-ene-2',5,5'-trione)