NP-MRD: Showing NP-Card for 6-ethenyl-2b,6,7-trihydroxy-2a,5,8b-trimethyl-octahydro-4h-phenanthro[2,1-b]oxete-2,3-dione (NP0286514)

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Record Information

Version

2.0

Created at

2022-09-09 15:07:21 UTC

Updated at

2022-09-09 15:07:21 UTC

NP-MRD ID

NP0286514

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-ethenyl-2b,6,7-trihydroxy-2a,5,8b-trimethyl-octahydro-4h-phenanthro[2,1-b]oxete-2,3-dione

Description

5-Ethenyl-4,5,10-trihydroxy-1,6,11-trimethyl-13-oxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁴]Hexadecane-9,12-dione belongs to the class of organic compounds known as beta propiolactones. These are organic compounds containing a four-member lactone (a cyclic ester). 6-ethenyl-2b,6,7-trihydroxy-2a,5,8b-trimethyl-octahydro-4h-phenanthro[2,1-b]oxete-2,3-dione is found in Paracamarosporium hawaiiense. Based on a literature review very few articles have been published on 5-ethenyl-4,5,10-trihydroxy-1,6,11-trimethyl-13-oxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁴]Hexadecane-9,12-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092217072D          

 26 29  0  0  0  0            999 V2000
    7.5812    0.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8615    0.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1523    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    1.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8604   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3826   -0.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462   -0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936    1.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572    2.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874    0.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652    1.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097    0.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -0.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813   -0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    0.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016    0.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625    1.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    1.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    1.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9221    1.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  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
 13 15  1  0  0  0  0
  8 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
    5.1110    0.6915   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    0.5939    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899   -0.6806    0.1617 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0658   -1.7060    0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -0.8878    1.4418 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2202   -2.2808    1.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864   -0.1672    1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995    0.4048    0.3335 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8248   -0.3664   -0.8931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0444   -1.5919   -1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159   -1.0435   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058   -1.1317   -2.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833   -0.3719    0.0899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7509   -1.3305    1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960   -0.0559   -0.0293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1339   -1.1334   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    0.2278    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263   -0.3445    2.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5689    1.3167    0.7137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039    1.2992   -0.4347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6721    2.3540   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556    1.9206   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584    0.7551    0.4807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2766    1.1409    1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440   -0.7206   -1.0666 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9392    0.1803   -2.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6241    1.6290   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668   -0.1786   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738    1.4262    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -2.2746   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888   -0.5907    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -2.7767    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -0.8565    2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    0.6526    2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    1.4020    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507    0.3087   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729   -2.0528   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -2.3025   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -2.1184    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1023   -1.3127   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595   -0.8938   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866   -2.0918   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    1.3026   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804    2.9601   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349    3.1047    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    2.7912    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    1.7696   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782    1.7898    2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    0.2487    2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    1.7519    2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255   -1.7398   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    1.1969   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750   -0.3492   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    0.1321   -3.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 25  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  6
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23  8  1  0
  8  7  1  0
  7  5  1  0
  5  6  1  0
  5  3  1  0
  3  4  1  6
  3  2  1  0
  2  1  2  3
 20 19  1  0
 19 17  1  0
 17 18  2  0
  3 25  1  0
  8  9  1  0
 23 13  1  0
 17 15  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 25 51  1  6
  9 36  1  6
 10 37  1  0
 10 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 20 43  1  6
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
  8 35  1  6
  7 33  1  0
  7 34  1  0
  5 31  1  1
  6 32  1  0
  4 30  1  0
  2 29  1  0
  1 27  1  0
  1 28  1  0
M  END


  Mrv1652309092217072D          

 26 29  0  0  0  0            999 V2000
    7.5812    0.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8615    0.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1523    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    1.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8604   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3826   -0.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462   -0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936    1.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572    2.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874    0.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652    1.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097    0.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -0.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813   -0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    0.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016    0.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625    1.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    1.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    1.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9221    1.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  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
 13 15  1  0  0  0  0
  8 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286514

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2CC(=O)C3(O)C4(C)C(CCC3(C)C2CC(O)C1(O)C=C)OC4=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O6/c1-5-19(24)10(2)11-8-14(22)20(25)17(3,12(11)9-13(19)21)7-6-15-18(20,4)16(23)26-15/h5,10-13,15,21,24-25H,1,6-9H2,2-4H3

> <INCHI_KEY>
BZFNJWAIPRSWHD-UHFFFAOYSA-N

> <FORMULA>
C20H28O6

> <MOLECULAR_WEIGHT>
364.438

> <EXACT_MASS>
364.188588622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.882210469340905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethenyl-4,5,10-trihydroxy-1,6,11-trimethyl-13-oxatetracyclo[8.6.0.0^{2,7}.0^{11,14}]hexadecane-9,12-dione

> <JCHEM_LOGP>
1.2223782459999992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.221684310835307

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.04289123505463

> <JCHEM_PKA_STRONGEST_BASIC>
-3.267882691123324

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
92.30749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-ethenyl-4,5,10-trihydroxy-1,6,11-trimethyl-13-oxatetracyclo[8.6.0.0^{2,7}.0^{11,14}]hexadecane-9,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      14.152   0.984   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.808   0.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.484   1.018   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.489   2.185   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.939  -0.422   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.914  -1.614   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.419  -0.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.445   0.522   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.990   1.962   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.015   3.154   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.495   2.906   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.520   4.098   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.950   1.466   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.975   2.658   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.925   0.274   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.900  -0.919   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.380  -1.167   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.860  -1.415   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.885  -0.223   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.445   0.322   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.990   1.763   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.357   3.167   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.430   1.218   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.103   2.722   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.510   2.210   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.055   3.651   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   25                                             
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   23                                             
CONECT   14   13                                                            
CONECT   15   13    8   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   19   13   24                                             
CONECT   24   23                                                            
CONECT   25    9    3   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₆

Average Mass

364.4380 Da

Monoisotopic Mass

364.18859 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1C2CC(=O)C3(O)C4(C)C(CCC3(C)C2CC(O)C1(O)C=C)OC4=O

InChI Identifier

InChI=1S/C20H28O6/c1-5-19(24)10(2)11-8-14(22)20(25)17(3,12(11)9-13(19)21)7-6-15-18(20,4)16(23)26-15/h5,10-13,15,21,24-25H,1,6-9H2,2-4H3

InChI Key

BZFNJWAIPRSWHD-UHFFFAOYSA-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

Species Name	Source	Reference
Paracamarosporium hawaiiense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta propiolactones. These are organic compounds containing a four-member lactone (a cyclic ester).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Beta propiolactones

Direct Parent

Beta propiolactones

Alternative Parents

Substituents

Tertiary alcohol
Cyclic alcohol
Beta_propiolactone
Secondary alcohol
Oxetane
Ketone
Carboxylic acid ester
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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

Not Available

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

163041641

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-ethenyl-2b,6,7-trihydroxy-2a,5,8b-trimethyl-octahydro-4h-phenanthro[2,1-b]oxete-2,3-dione (NP0286514)

MOL for NP0286514 (6-ethenyl-2b,6,7-trihydroxy-2a,5,8b-trimethyl-octahydro-4h-phenanthro[2,1-b]oxete-2,3-dione)

3D MOL for NP0286514 (6-ethenyl-2b,6,7-trihydroxy-2a,5,8b-trimethyl-octahydro-4h-phenanthro[2,1-b]oxete-2,3-dione)

3D SDF for NP0286514 (6-ethenyl-2b,6,7-trihydroxy-2a,5,8b-trimethyl-octahydro-4h-phenanthro[2,1-b]oxete-2,3-dione)

3D-SDF for NP0286514 (6-ethenyl-2b,6,7-trihydroxy-2a,5,8b-trimethyl-octahydro-4h-phenanthro[2,1-b]oxete-2,3-dione)

PDB for NP0286514 (6-ethenyl-2b,6,7-trihydroxy-2a,5,8b-trimethyl-octahydro-4h-phenanthro[2,1-b]oxete-2,3-dione)

3D PDB for NP0286514 (6-ethenyl-2b,6,7-trihydroxy-2a,5,8b-trimethyl-octahydro-4h-phenanthro[2,1-b]oxete-2,3-dione)

SMILES for NP0286514 (6-ethenyl-2b,6,7-trihydroxy-2a,5,8b-trimethyl-octahydro-4h-phenanthro[2,1-b]oxete-2,3-dione)

INCHI for NP0286514 (6-ethenyl-2b,6,7-trihydroxy-2a,5,8b-trimethyl-octahydro-4h-phenanthro[2,1-b]oxete-2,3-dione)

Structure for NP0286514 (6-ethenyl-2b,6,7-trihydroxy-2a,5,8b-trimethyl-octahydro-4h-phenanthro[2,1-b]oxete-2,3-dione)

3D Structure for NP0286514 (6-ethenyl-2b,6,7-trihydroxy-2a,5,8b-trimethyl-octahydro-4h-phenanthro[2,1-b]oxete-2,3-dione)