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Showing metabocard for Fukinanolide (HMDB0303560)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 02:49:05 UTC
Update Date2021-09-24 02:49:06 UTC
HMDB IDHMDB0303560
Secondary Accession NumbersNone
Metabolite Identification
Common NameFukinanolide
DescriptionFukinanolide is a member of the class of compounds known as terpene lactones. Terpene lactones are prenol lipids containing a lactone ring. Fukinanolide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Fukinanolide can be found in burdock and giant butterbur, which makes fukinanolide a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303560 (Fukinanolide)


  Mrv0541 02241218242D          

 17 19  0  0  0  0            999 V2000
   -1.9010    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    1.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    1.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    1.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539    0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   -0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829    0.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688   -0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829   -0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255   -1.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494   -1.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106   -1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010   -1.0516    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
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303560 (Fukinanolide)

HMDB0303560
     RDKit          3D
Fukinanolide
 39 41  0  0  0  0  0  0  0  0999 V2000
    2.6120   -1.4886    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049   -0.5157    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766   -0.1762   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331    1.0692   -1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096    1.5924   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139    2.8183   -0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813    0.4219   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -0.2307   -1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928   -0.4213   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.7945   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564   -1.8578   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913   -0.7693    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    0.1469    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131    1.3615    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    0.6022   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988    1.8916   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    0.7373    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -2.0938    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847   -1.7431    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7636   -0.0575    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2289   -0.9682   -1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -1.2201   -1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    0.3956   -2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -0.2427   -1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -1.9705    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -2.5257   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -1.7183   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -2.8803   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3336   -1.2443    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590   -0.1355   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906   -0.3560    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679    1.1744    2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    1.5343    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721    2.2522    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    2.7618   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    2.1466   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    1.8095   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826    1.7217    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -0.0273    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
  7  2  1  0
 15  9  1  0
 17  7  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
M  END
Download

3D SDF for HMDB0303560 (Fukinanolide)


  Mrv0541 02241218242D          

 17 19  0  0  0  0            999 V2000
   -1.9010    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    1.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    1.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    1.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539    0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   -0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829    0.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688   -0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829   -0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255   -1.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494   -1.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106   -1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010   -1.0516    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
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303560

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCCC2CC3(CC12C)C(=C)COC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3

> <INCHI_KEY>
OVXAYHNZXBOVPV-UHFFFAOYSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.334

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.740766831977428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3a,4-dimethyl-4'-methylidene-octahydrospiro[indene-2,3'-oxolane]-2'-one

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.355759895

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.173025305289968

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
66.4762

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,7a-dimethyl-4'-methylidene-hexahydro-1H-spiro[indene-2,3'-oxolane]-2'-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303560 (Fukinanolide)

HMDB0303560
     RDKit          3D
Fukinanolide
 39 41  0  0  0  0  0  0  0  0999 V2000
    2.6120   -1.4886    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049   -0.5157    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766   -0.1762   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331    1.0692   -1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096    1.5924   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139    2.8183   -0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813    0.4219   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -0.2307   -1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928   -0.4213   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.7945   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564   -1.8578   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913   -0.7693    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    0.1469    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131    1.3615    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    0.6022   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988    1.8916   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    0.7373    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -2.0938    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847   -1.7431    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7636   -0.0575    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2289   -0.9682   -1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -1.2201   -1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    0.3956   -2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -0.2427   -1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -1.9705    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -2.5257   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -1.7183   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -2.8803   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3336   -1.2443    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590   -0.1355   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906   -0.3560    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679    1.1744    2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    1.5343    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721    2.2522    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    2.7618   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    2.1466   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    1.8095   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826    1.7217    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -0.0273    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
  7  2  1  0
 15  9  1  0
 17  7  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
M  END
Download

PDB for HMDB0303560 (Fukinanolide)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.549   1.208   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.190   1.963   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.190   3.473   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.830   3.926   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.075   2.566   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.434   2.718   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.341   0.150   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.981  -0.755   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.528   0.603   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.830   1.208   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.435  -0.150   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.528  -1.358   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.981  -2.718   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.075  -3.926   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.586  -3.473   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.886  -1.963   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.549  -1.963   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   12   16                                             
CONECT    9    8   10                                                       
CONECT   10    2    5    9   11                                             
CONECT   11   10   12                                                       
CONECT   12    8   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16    8   15   17                                                  
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END
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3D PDB for HMDB0303560 (Fukinanolide)

COMPND    HMDB0303560
HETATM    1  C1  UNL     1       2.612  -1.489   1.190  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.705  -0.516   0.297  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.977  -0.176  -0.390  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.733   1.069  -1.010  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.510   1.592  -0.612  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.214   2.818  -0.599  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.681   0.422  -0.227  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.038  -0.231  -1.425  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.393  -0.421  -1.059  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.724  -1.795  -0.552  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.256  -1.858  -0.476  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.791  -0.769   0.380  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.765   0.147   0.958  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.513   1.362   1.521  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.726   0.602  -0.021  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.099   1.892  -0.710  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.594   0.737   0.730  1.00  0.00           C  
HETATM   18  H1  UNL     1       3.466  -2.094   1.470  1.00  0.00           H  
HETATM   19  H2  UNL     1       1.685  -1.743   1.697  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.764  -0.058   0.374  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.229  -0.968  -1.137  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.483  -1.220  -1.661  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.179   0.396  -2.339  1.00  0.00           H  
HETATM   24  H7  UNL     1      -1.017  -0.243  -1.965  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.379  -1.970   0.492  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.334  -2.526  -1.264  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.608  -1.718  -1.512  1.00  0.00           H  
HETATM   28  H11 UNL     1      -2.490  -2.880  -0.118  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.334  -1.244   1.246  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.559  -0.135  -0.127  1.00  0.00           H  
HETATM   31  H14 UNL     1      -1.291  -0.356   1.834  1.00  0.00           H  
HETATM   32  H15 UNL     1      -2.868   1.174   2.553  1.00  0.00           H  
HETATM   33  H16 UNL     1      -3.450   1.534   0.916  1.00  0.00           H  
HETATM   34  H17 UNL     1      -1.872   2.252   1.543  1.00  0.00           H  
HETATM   35  H18 UNL     1      -0.528   2.762  -0.361  1.00  0.00           H  
HETATM   36  H19 UNL     1      -2.177   2.147  -0.575  1.00  0.00           H  
HETATM   37  H20 UNL     1      -0.959   1.810  -1.819  1.00  0.00           H  
HETATM   38  H21 UNL     1       0.683   1.722   1.222  1.00  0.00           H  
HETATM   39  H22 UNL     1       0.582  -0.027   1.534  1.00  0.00           H  
CONECT    1    2    2   18   19
CONECT    2    3    7
CONECT    3    4   20   21
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   17
CONECT    8    9   22   23
CONECT    9   10   15   24
CONECT   10   11   25   26
CONECT   11   12   27   28
CONECT   12   13   29   30
CONECT   13   14   15   31
CONECT   14   32   33   34
CONECT   15   16   17
CONECT   16   35   36   37
CONECT   17   38   39
END
Download

SMILES for HMDB0303560 (Fukinanolide)

CC1CCCC2CC3(CC12C)C(=C)COC3=O
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INCHI for HMDB0303560 (Fukinanolide)

InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC15H22O2
Average Molecular Weight234.334
Monoisotopic Molecular Weight234.161979948
IUPAC Name3a,4-dimethyl-4'-methylidene-octahydrospiro[indene-2,3'-oxolane]-2'-one
Traditional Name7,7a-dimethyl-4'-methylidene-hexahydro-1H-spiro[indene-2,3'-oxolane]-2'-one
CAS Registry NumberNot Available
SMILES
CC1CCCC2CC3(CC12C)C(=C)COC3=O
InChI Identifier
InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3
InChI KeyOVXAYHNZXBOVPV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentTerpene lactones
Alternative Parents
Substituents
  • Terpene lactone
  • Sesquiterpenoid
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.61ALOGPS
logP3.36ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity66.48 m³·mol⁻¹ChemAxon
Polarizability26.74 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+153.89932859911
AllCCS[M+H-H2O]+150.10832859911
AllCCS[M+Na]+158.43732859911
AllCCS[M+NH4]+157.42232859911
AllCCS[M-H]-161.88732859911
AllCCS[M+Na-2H]-161.97932859911
AllCCS[M+HCOO]-162.1932859911
DeepCCS[M-2H]-187.46630932474
DeepCCS[M+Na]+163.30430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fukinanolide 10V, Positive-QTOFsplash10-000i-0290000000-cf2622d7648f134d6fdd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fukinanolide 20V, Positive-QTOFsplash10-000i-2950000000-e6ee59a6fb4d6debd2f82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fukinanolide 40V, Positive-QTOFsplash10-06di-9710000000-8132ba007cd9e684f0292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fukinanolide 10V, Negative-QTOFsplash10-001i-0290000000-7b418d3ea0f28b8a12232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fukinanolide 20V, Negative-QTOFsplash10-001r-0790000000-8c4b274e461b20bbc6602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fukinanolide 40V, Negative-QTOFsplash10-0079-1910000000-374d601bab22d5b8297b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fukinanolide 10V, Positive-QTOFsplash10-000i-0190000000-04bd52cefc147bce16842021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fukinanolide 20V, Positive-QTOFsplash10-0abi-3910000000-d3fc196894d8160564872021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fukinanolide 40V, Positive-QTOFsplash10-0apj-9700000000-396e3a4588a303083b6a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fukinanolide 10V, Negative-QTOFsplash10-001i-0090000000-9087f47ed0ae51229a172021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fukinanolide 20V, Negative-QTOFsplash10-001i-0090000000-9087f47ed0ae51229a172021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fukinanolide 40V, Negative-QTOFsplash10-0089-0980000000-a5efe0411de02dd007432021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015489
KNApSAcK IDNot Available
Chemspider ID287834
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound325065
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available