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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:29:21 UTC

Update Date

2022-03-07 02:54:10 UTC

HMDB ID

HMDB0034605

Secondary Accession Numbers

HMDB34605

Metabolite Identification

Common Name

Annuolide G

Description

Annuolide G belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. Based on a literature review a small amount of articles have been published on Annuolide G.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0034605
     RDKit          3D
Annuolide G
 51 53  0  0  0  0  0  0  0  0999 V2000
   -1.4442    3.0593    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440    2.2259    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920    1.9774    1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    2.4713    2.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    1.1028    1.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    1.3070    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755    1.3474   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -0.0422   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118    0.0380   -0.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   -0.2082    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842   -0.5290    1.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -0.0878    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9763   -0.3457    1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4809    0.2527   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9311    0.3888   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869   -1.0412   -1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -1.9413   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -3.0187   -1.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -2.5792    0.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -1.1259    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -1.7764    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642   -0.6132    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302    0.5167   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    1.8565    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    0.2248   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061    3.1276   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116    3.6595    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291    2.3105    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    1.7088   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871   -0.3379    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919   -0.8265    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -0.9541    2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3189    0.6020    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494    0.4366   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3710   -0.5214   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5104    0.7615   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0173    1.1791   -1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -0.5966   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034   -1.7306   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -3.6520   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -3.6604   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -2.6461   -2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159   -2.8241    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -1.0094    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -2.1896   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -2.5469    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006   -0.7120    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157    2.2222    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    2.6231   -0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6072    1.8480   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    0.2687   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
  7  2  1  0
 25 20  1  0
 25  6  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
M  END


  Mrv0541 05061307572D          

 25 27  0  0  0  0            999 V2000
    0.8210    4.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    2.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8217    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157   -0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431    3.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912   -0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    2.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    2.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    1.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  4  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20  5  1  0  0  0  0
 20  9  1  0  0  0  0
 20 13  1  0  0  0  0
 21 18  2  0  0  0  0
 22 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034605

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(/C)C(=O)OC1CC(C)(O)C2CC=C(C)C2C2OC(=O)C(=C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-6-10(2)18(21)24-14-9-20(5,23)13-8-7-11(3)15(13)17-16(14)12(4)19(22)25-17/h6-7,13-17,23H,4,8-9H2,1-3,5H3/b10-6+

> <INCHI_KEY>
CSBHDWDGNXOEPU-UXBLZVDNSA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.4174

> <EXACT_MASS>
346.178023942

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.71970740466574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.8447415616666665

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.669957410365626

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9431606287060754

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
94.3054

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-3aH,4H,5H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034605
     RDKit          3D
Annuolide G
 51 53  0  0  0  0  0  0  0  0999 V2000
   -1.4442    3.0593    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440    2.2259    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920    1.9774    1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    2.4713    2.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    1.1028    1.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    1.3070    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755    1.3474   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -0.0422   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118    0.0380   -0.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   -0.2082    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842   -0.5290    1.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -0.0878    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9763   -0.3457    1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4809    0.2527   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9311    0.3888   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869   -1.0412   -1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -1.9413   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -3.0187   -1.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -2.5792    0.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -1.1259    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -1.7764    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642   -0.6132    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302    0.5167   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    1.8565    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    0.2248   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061    3.1276   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116    3.6595    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291    2.3105    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    1.7088   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871   -0.3379    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919   -0.8265    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -0.9541    2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3189    0.6020    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494    0.4366   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3710   -0.5214   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5104    0.7615   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0173    1.1791   -1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -0.5966   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034   -1.7306   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -3.6520   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -3.6604   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -2.6461   -2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159   -2.8241    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -1.0094    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -2.1896   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -2.5469    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006   -0.7120    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157    2.2222    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    2.6231   -0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6072    1.8480   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    0.2687   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
  7  2  1  0
 25 20  1  0
 25  6  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.533   8.307   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.074   5.261   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.150  -3.052   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.616   1.186   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.001   2.381   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.737   7.347   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.176  -1.200   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.245   0.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.073   3.049   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.507   5.824   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.691  -1.610   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.901   0.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.803   0.879   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.686   2.381   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.843  -0.325   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.343   0.879   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.303  -0.325   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.711   4.864   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.970  -1.200   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.461   2.381   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.145   5.426   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.766  -2.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.803   3.882   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.482   3.341   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.455  -1.610   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5   20                                                            
CONECT    6    1   10                                                       
CONECT    7    8   11                                                       
CONECT    8    7   13                                                       
CONECT    9   14   20                                                       
CONECT   10    2    6   18                                                  
CONECT   11    3    7   15                                                  
CONECT   12    4   16   19                                                  
CONECT   13    8   15   20                                                  
CONECT   14    9   16   24                                                  
CONECT   15   11   13   17                                                  
CONECT   16   12   14   17                                                  
CONECT   17   15   16   25                                                  
CONECT   18   10   21   24                                                  
CONECT   19   12   22   25                                                  
CONECT   20    5    9   13   23                                             
CONECT   21   18                                                            
CONECT   22   19                                                            
CONECT   23   20                                                            
CONECT   24   14   18                                                       
CONECT   25   17   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0034605
HETATM    1  C1  UNL     1      -1.444   3.059   0.154  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.444   2.226   0.393  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.192   1.977   1.684  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.186   2.471   2.779  1.00  0.00           O  
HETATM    5  O2  UNL     1       1.275   1.103   1.458  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.657   1.307   0.101  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.276   1.347  -0.563  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.302  -0.042  -0.403  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.712   0.038  -0.491  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.576  -0.208   0.543  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.084  -0.529   1.651  1.00  0.00           O  
HETATM   12  C8  UNL     1      -4.005  -0.088   0.310  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.976  -0.346   1.402  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.481   0.253  -0.874  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.931   0.389  -1.162  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.287  -1.041  -1.348  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.248  -1.941  -0.572  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.810  -3.019  -1.462  1.00  0.00           C  
HETATM   19  O5  UNL     1       0.478  -2.579   0.405  1.00  0.00           O  
HETATM   20  C15 UNL     1       2.287  -1.126   0.119  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.662  -1.776   0.025  1.00  0.00           C  
HETATM   22  C17 UNL     1       4.564  -0.613   0.198  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.930   0.517  -0.065  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.547   1.856   0.014  1.00  0.00           C  
HETATM   25  C20 UNL     1       2.509   0.225  -0.450  1.00  0.00           C  
HETATM   26  H1  UNL     1      -1.806   3.128  -0.877  1.00  0.00           H  
HETATM   27  H2  UNL     1      -1.912   3.660   0.895  1.00  0.00           H  
HETATM   28  H3  UNL     1       2.129   2.311   0.069  1.00  0.00           H  
HETATM   29  H4  UNL     1       0.302   1.709  -1.578  1.00  0.00           H  
HETATM   30  H5  UNL     1      -0.087  -0.338   0.654  1.00  0.00           H  
HETATM   31  H6  UNL     1      -5.892  -0.826   0.996  1.00  0.00           H  
HETATM   32  H7  UNL     1      -4.538  -0.954   2.207  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.319   0.602   1.874  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.749   0.437  -1.658  1.00  0.00           H  
HETATM   35  H10 UNL     1      -6.371  -0.521  -1.597  1.00  0.00           H  
HETATM   36  H11 UNL     1      -6.510   0.762  -0.312  1.00  0.00           H  
HETATM   37  H12 UNL     1      -6.017   1.179  -1.962  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.765  -0.597  -2.239  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.503  -1.731  -1.739  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.987  -3.652  -1.822  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.455  -3.660  -0.830  1.00  0.00           H  
HETATM   42  H17 UNL     1       2.381  -2.646  -2.313  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.016  -2.824   1.197  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.091  -1.009   1.216  1.00  0.00           H  
HETATM   45  H20 UNL     1       3.859  -2.190  -0.984  1.00  0.00           H  
HETATM   46  H21 UNL     1       3.801  -2.547   0.803  1.00  0.00           H  
HETATM   47  H22 UNL     1       5.601  -0.712   0.502  1.00  0.00           H  
HETATM   48  H23 UNL     1       4.616   2.222   1.080  1.00  0.00           H  
HETATM   49  H24 UNL     1       4.034   2.623  -0.590  1.00  0.00           H  
HETATM   50  H25 UNL     1       5.607   1.848  -0.340  1.00  0.00           H  
HETATM   51  H26 UNL     1       2.481   0.269  -1.554  1.00  0.00           H  
CONECT    1    2    2   26   27
CONECT    2    3    7
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   25   28
CONECT    7    8   29
CONECT    8    9   16   30
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   14   14
CONECT   13   31   32   33
CONECT   14   15   34
CONECT   15   35   36   37
CONECT   16   17   38   39
CONECT   17   18   19   20
CONECT   18   40   41   42
CONECT   19   43
CONECT   20   21   25   44
CONECT   21   22   45   46
CONECT   22   23   23   47
CONECT   23   24   25
CONECT   24   48   49   50
CONECT   25   51
END

HMDB0034605
     RDKit          3D
Annuolide G
 51 53  0  0  0  0  0  0  0  0999 V2000
   -1.4442    3.0593    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440    2.2259    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920    1.9774    1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    2.4713    2.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    1.1028    1.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    1.3070    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755    1.3474   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -0.0422   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118    0.0380   -0.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   -0.2082    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842   -0.5290    1.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -0.0878    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9763   -0.3457    1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4809    0.2527   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9311    0.3888   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869   -1.0412   -1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -1.9413   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -3.0187   -1.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -2.5792    0.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -1.1259    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -1.7764    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642   -0.6132    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302    0.5167   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    1.8565    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    0.2248   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061    3.1276   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116    3.6595    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291    2.3105    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    1.7088   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871   -0.3379    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919   -0.8265    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -0.9541    2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3189    0.6020    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494    0.4366   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3710   -0.5214   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5104    0.7615   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0173    1.1791   -1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -0.5966   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034   -1.7306   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -3.6520   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -3.6604   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -2.6461   -2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159   -2.8241    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -1.0094    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -2.1896   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -2.5469    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006   -0.7120    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157    2.2222    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    2.6231   -0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6072    1.8480   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    0.2687   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
  7  2  1  0
 25 20  1  0
 25  6  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Hydroxy-6,9-dimethyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,6H,6ah,7H,9ah,9BH-azuleno[4,5-b]furan-4-yl (2E)-2-methylbut-2-enoic acid	HMDB

Chemical Formula

C₂₀H₂₆O₅

Average Molecular Weight

346.4174

Monoisotopic Molecular Weight

346.178023942

IUPAC Name

6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl (2E)-2-methylbut-2-enoate

Traditional Name

6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-3aH,4H,5H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl (2E)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)OC1CC(C)(O)C2CC=C(C)C2C2OC(=O)C(=C)C12

InChI Identifier

InChI=1S/C20H26O5/c1-6-10(2)18(21)24-14-9-20(5,23)13-8-7-11(3)15(13)17-16(14)12(4)19(22)25-17/h6-7,13-17,23H,4,8-9H2,1-3,5H3/b10-6+

InChI Key

CSBHDWDGNXOEPU-UXBLZVDNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Guaianolides and derivatives

Alternative Parents

Substituents

Guaianolide-skeleton
Sesquiterpenoid
Guaiane sesquiterpenoid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Gamma butyrolactone
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034605)
Cell membrane (HMDB: HMDB0034605)

Cellular substructure

Extracellular (HMDB: HMDB0034605)
Membrane (HMDB: HMDB0034605)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034605)

Source

Endogenous

Endogenous (HMDB: HMDB0034605)

Animal

Animal (HMDB: HMDB0034605)

Exogenous

Food

Food (HMDB: HMDB0034605)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034605)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034605)

Cellular process

Cell signaling (HMDB: HMDB0034605)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034605)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034605)

Nutrient

Nutrient (HMDB: HMDB0034605)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034605)

Emulsifier (HMDB: HMDB0034605)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.27 g/L	ALOGPS
logP	2.68	ALOGPS
logP	2.84	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	14.67	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	94.31 m³·mol⁻¹	ChemAxon
Polarizability	37.72 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	181.813	31661259
DarkChem	[M-H]-	176.02	31661259
DeepCCS	[M-2H]-	214.158	30932474
DeepCCS	[M+Na]+	189.425	30932474
AllCCS	[M+H]+	183.3	32859911
AllCCS	[M+H-H2O]+	180.5	32859911
AllCCS	[M+NH4]+	185.8	32859911
AllCCS	[M+Na]+	186.6	32859911
AllCCS	[M-H]-	186.8	32859911
AllCCS	[M+Na-2H]-	187.0	32859911
AllCCS	[M+HCOO]-	187.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Annuolide G	C\C=C(/C)C(=O)OC1CC(C)(O)C2CC=C(C)C2C2OC(=O)C(=C)C12	3756.6	Standard polar	33892256
Annuolide G	C\C=C(/C)C(=O)OC1CC(C)(O)C2CC=C(C)C2C2OC(=O)C(=C)C12	2578.1	Standard non polar	33892256
Annuolide G	C\C=C(/C)C(=O)OC1CC(C)(O)C2CC=C(C)C2C2OC(=O)C(=C)C12	2663.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Annuolide G,1TMS,isomer #1	C=C1C(=O)OC2C1C(OC(=O)/C(C)=C/C)CC(C)(O[Si](C)(C)C)C1CC=C(C)C21	2649.8	Semi standard non polar	33892256
Annuolide G,1TBDMS,isomer #1	C=C1C(=O)OC2C1C(OC(=O)/C(C)=C/C)CC(C)(O[Si](C)(C)C(C)(C)C)C1CC=C(C)C21	2872.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Annuolide G GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-7930000000-fa21815cd42a17653ae1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annuolide G GC-MS (1 TMS) - 70eV, Positive	splash10-0pk9-9524000000-3a80ae4df69230892294	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annuolide G GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annuolide G 10V, Positive-QTOF	splash10-002b-2049000000-a49b76411e79c9a6141d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annuolide G 20V, Positive-QTOF	splash10-057j-9273000000-a41dd9268c63d7b2fa51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annuolide G 40V, Positive-QTOF	splash10-0f89-9110000000-902104c47a3a921558c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annuolide G 10V, Negative-QTOF	splash10-0002-0029000000-19089498d24b6e65c31d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annuolide G 20V, Negative-QTOF	splash10-0002-6069000000-3f73661b466e27c6041e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annuolide G 40V, Negative-QTOF	splash10-055s-6920000000-22a9a6721739121d95c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annuolide G 10V, Negative-QTOF	splash10-0002-1090000000-c1ff69cd48ed9550aa4e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annuolide G 20V, Negative-QTOF	splash10-0002-5090000000-4f33566cd16ebcfd3f7d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annuolide G 40V, Negative-QTOF	splash10-002b-4190000000-59f414adb18fe003f7d7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annuolide G 10V, Positive-QTOF	splash10-0002-0090000000-a8063572a3c481a422cd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annuolide G 20V, Positive-QTOF	splash10-004j-1190000000-5428929896ead43874dc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annuolide G 40V, Positive-QTOF	splash10-0aor-9321000000-6ce04739a205e003d6d9	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013122

KNApSAcK ID

Not Available

Chemspider ID

35013745

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6313698

PDB ID

Not Available

ChEBI ID

175398

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Annuolide G (HMDB0034605)

MOL for HMDB0034605 (Annuolide G)

3D MOL for HMDB0034605 (Annuolide G)

3D SDF for HMDB0034605 (Annuolide G)

3D-SDF for HMDB0034605 (Annuolide G)

PDB for HMDB0034605 (Annuolide G)

3D PDB for HMDB0034605 (Annuolide G)

SMILES for HMDB0034605 (Annuolide G)

INCHI for HMDB0034605 (Annuolide G)

Structure for HMDB0034605 (Annuolide G)

3D Structure for HMDB0034605 (Annuolide G)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra