NP-MRD: Showing NP-Card for (1'r,2s,2'r,9'r,10'r,11's)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-10',11'-diol (NP0207637)

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Record Information

Version

2.0

Created at

2022-09-05 04:19:44 UTC

Updated at

2022-09-05 04:19:44 UTC

NP-MRD ID

NP0207637

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1'r,2s,2'r,9'r,10'r,11's)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-10',11'-diol

Description

Scirpentriol, also known as T-2 triol, belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain. (1'r,2s,2'r,9'r,10'r,11's)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-10',11'-diol is found in Fusarium culmorum and Fusarium sporotrichioides. (1'r,2s,2'r,9'r,10'r,11's)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-10',11'-diol was first documented in 2011 (PMID: 22069718). Based on a literature review a small amount of articles have been published on Scirpentriol (PMID: 33615927) (PMID: 26361471) (PMID: 23162697) (PMID: 23605703).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          2D

 42 45  0  0  0  0  0  0  0  0999 V2000
   -2.6830    7.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -1.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807    0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0908   -0.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    0.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    8.5442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    8.1479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821    6.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    4.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    3.3481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565   -1.6445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211   -2.7246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    0.9598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -1.2115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170    2.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775    3.2777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    0.5936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796    0.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830   -1.2580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    4.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    2.0237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170    4.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353    4.1589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    5.7442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765    6.4592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115    7.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  1
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20  2  1  0
 16  4  1  0
 13  6  1  0
 13 15  1  1
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  6
  7 27  1  6
  8 28  1  0
  9 29  1  1
 10 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
M  END


  Mrv1652309052206192D          

 20 23  0  0  1  0            999 V2000
    5.6625    1.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    1.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286    1.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050    1.8996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6300    1.2251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8162    1.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.4332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2480   -0.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    0.1202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6736   -0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    0.9450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5721    0.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    1.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451    0.5218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2710   -0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455   -0.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9823   -0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    0.2874    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  1  0  0  0
 11 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207637

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@]33CO3)[C@@]2(CO)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O5/c1-8-3-4-14(6-16)9(5-8)20-12-10(17)11(18)13(14,2)15(12)7-19-15/h5,9-12,16-18H,3-4,6-7H2,1-2H3/t9?,10-,11-,12-,13+,14-,15+/m1/s1

> <INCHI_KEY>
PXEBOIUZEXXBGH-KATZOVBSSA-N

> <FORMULA>
C15H22O5

> <MOLECULAR_WEIGHT>
282.336

> <EXACT_MASS>
282.146723808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
53.51974187164393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2S,2'R,9'R,10'R,11'S)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-ene-10',11'-diol

> <JCHEM_LOGP>
-0.5052512153333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.387654025788311

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.97154011906143

> <JCHEM_PKA_STRONGEST_BASIC>
-2.801633811844174

> <JCHEM_POLAR_SURFACE_AREA>
82.45

> <JCHEM_REFRACTIVITY>
70.7967

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,2'R,9'R,10'R,11'S)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-ene-10',11'-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      10.570   2.596   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.128   2.056   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.939   3.034   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.497   2.493   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.467   3.638   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.929   3.546   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.043   2.287   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.524   2.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.474   0.809   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.330  -0.222   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.899   0.224   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.991  -1.313   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.999   1.764   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.935   0.651   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.503   2.129   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.244   0.974   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.106  -0.560   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.365  -1.447   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.434  -0.004   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.875   0.536   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   16                                             
CONECT   12   11                                                            
CONECT   13   11    6   14   15                                             
CONECT   14   13   15                                                       
CONECT   15   14   13                                                       
CONECT   16   11    4   17   19                                             
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19    2                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   46    0
END

View in JSmol

Synonyms

Value	Source
T-2 Triol	MeSH
3,4,15-Trihydroxy-8-(3-methylbutyryloxy)-1,2,3-epoxytrichothec--9-ene	MeSH

Chemical Formula

C₁₅H₂₂O₅

Average Mass

282.3360 Da

Monoisotopic Mass

282.14672 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=CC2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@]33CO3)[C@@]2(CO)CC1

InChI Identifier

InChI=1S/C15H22O5/c1-8-3-4-14(6-16)9(5-8)20-12-10(17)11(18)13(14,2)15(12)7-19-15/h5,9-12,16-18H,3-4,6-7H2,1-2H3/t9?,10-,11-,12-,13+,14-,15+/m1/s1

InChI Key

PXEBOIUZEXXBGH-KATZOVBSSA-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
Fusarium culmorum	LOTUS Database	35616633
Fusarium sporotrichioides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Trichothecenes

Alternative Parents

Substituents

Trichothecene skeleton
Oxepane
Oxane
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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

C00012642

Chemspider ID

30772398

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91746532

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ulrich S, Gottschalk C, Biermaier B, Bahlinger E, Twaruzek M, Asmussen S, Schollenberger M, Valenta H, Ebel F, Danicke S: Occurrence of type A, B and D trichothecenes, zearalenone and stachybotrylactam in straw. Arch Anim Nutr. 2021 Apr;75(2):105-120. doi: 10.1080/1745039X.2021.1877075. Epub 2021 Feb 21. [PubMed:33615927 ]
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LOTUS database [Link]

Showing NP-Card for (1'r,2s,2'r,9'r,10'r,11's)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-10',11'-diol (NP0207637)

MOL for NP0207637 ((1'r,2s,2'r,9'r,10'r,11's)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-10',11'-diol)

3D MOL for NP0207637 ((1'r,2s,2'r,9'r,10'r,11's)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-10',11'-diol)

3D SDF for NP0207637 ((1'r,2s,2'r,9'r,10'r,11's)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-10',11'-diol)

3D-SDF for NP0207637 ((1'r,2s,2'r,9'r,10'r,11's)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-10',11'-diol)

PDB for NP0207637 ((1'r,2s,2'r,9'r,10'r,11's)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-10',11'-diol)

3D PDB for NP0207637 ((1'r,2s,2'r,9'r,10'r,11's)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-10',11'-diol)

SMILES for NP0207637 ((1'r,2s,2'r,9'r,10'r,11's)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-10',11'-diol)

INCHI for NP0207637 ((1'r,2s,2'r,9'r,10'r,11's)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-10',11'-diol)

Structure for NP0207637 ((1'r,2s,2'r,9'r,10'r,11's)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-10',11'-diol)

3D Structure for NP0207637 ((1'r,2s,2'r,9'r,10'r,11's)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-10',11'-diol)