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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:19:28 UTC

Update Date

2022-03-07 02:54:50 UTC

HMDB ID

HMDB0036262

Secondary Accession Numbers

HMDB36262

Metabolite Identification

Common Name

Annoglabasin E

Description

Annoglabasin E belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D. Annoglabasin E is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0036262
     RDKit          3D
Annoglabasin E
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.3971    0.5222    1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414    0.4376    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979    1.6875   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916    2.8486   -0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -0.7153   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827   -2.0447   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339   -1.9489   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -0.8897    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -1.4319    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665    0.4546    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    1.1835   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172    1.6495   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159    0.4602   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    0.3471   -1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326   -0.4416   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351   -1.7869   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -1.8901    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -0.8455   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.4164    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4623    1.5885    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    1.7127   -0.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733    2.5985    1.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746    0.7382    0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656   -0.4174    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427    1.3342    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    0.7376    2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124    1.6149   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    1.6444   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    2.5893    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600   -0.7689   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647   -0.5158   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -2.5104    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289   -2.7442   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -1.6205   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918   -2.9031   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -1.4915    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968   -2.4869    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -0.7835    2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    1.0212    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    0.4942   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120    2.0923   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789    2.2637   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    2.3106    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156   -0.2211   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.3485   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5263   -0.5567   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960   -2.5096   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   -2.0892    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042   -1.8001    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -2.8820   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -1.1235   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493   -0.1800    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321    3.5220    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    1.8316    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684    0.1494    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 10  2  1  0
 18 13  1  0
 18  8  1  0
 23 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
M  END


  Mrv0541 05061308582D          

 23 26  0  0  0  0            999 V2000
    3.7827    2.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550    0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942    0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314    2.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    1.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382    2.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862    2.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778    1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    2.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715    1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5084    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751    0.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989    2.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 16  5  1  0  0  0  0
 17 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18  7  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19  2  1  0  0  0  0
 19  8  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20  9  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  1  0  0  0  0
 20 16  1  0  0  0  0
 21 12  1  0  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036262

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CO)CCCC2(C)C3CCC4CC3(CC4C(O)=O)CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-18(12-21)7-3-8-19(2)15(18)6-9-20-10-13(4-5-16(19)20)14(11-20)17(22)23/h13-16,21H,3-12H2,1-2H3,(H,22,23)

> <INCHI_KEY>
LKXILSFITASWCO-UHFFFAOYSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.20807884734046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylic acid

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.618738236666667

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.592349955087798

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.731143222296477

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2275067110475635

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
89.33489999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036262
     RDKit          3D
Annoglabasin E
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.3971    0.5222    1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414    0.4376    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979    1.6875   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916    2.8486   -0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -0.7153   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827   -2.0447   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339   -1.9489   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -0.8897    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -1.4319    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665    0.4546    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    1.1835   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172    1.6495   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159    0.4602   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    0.3471   -1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326   -0.4416   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351   -1.7869   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -1.8901    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -0.8455   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.4164    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4623    1.5885    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    1.7127   -0.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733    2.5985    1.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746    0.7382    0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656   -0.4174    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427    1.3342    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    0.7376    2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124    1.6149   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    1.6444   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    2.5893    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600   -0.7689   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647   -0.5158   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -2.5104    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289   -2.7442   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -1.6205   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918   -2.9031   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -1.4915    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968   -2.4869    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -0.7835    2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    1.0212    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    0.4942   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120    2.0923   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789    2.2637   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    2.3106    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156   -0.2211   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.3485   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5263   -0.5567   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960   -2.5096   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   -2.0892    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042   -1.8001    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -2.8820   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -1.1235   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493   -0.1800    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321    3.5220    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    1.8316    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684    0.1494    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 10  2  1  0
 18 13  1  0
 18  8  1  0
 23 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  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       7.061   5.474   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.108   0.826   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.129   1.420   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.170   0.028   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.722   0.398   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.099   4.917   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.628   2.877   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.618   1.124   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.569   4.626   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.053   2.140   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.378   3.797   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.934   4.833   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.045   1.193   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.263   2.606   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.105   3.741   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.076   1.981   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.265   2.796   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.616   4.037   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.606   2.284   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.933   3.166   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.282   4.089   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.194   1.568   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.865   4.215   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3    7    8                                                       
CONECT    4    5   13                                                       
CONECT    5    4   16                                                       
CONECT    6    9   15                                                       
CONECT    7    3   18                                                       
CONECT    8    3   19                                                       
CONECT    9    6   20                                                       
CONECT   10   13   20                                                       
CONECT   11   14   20                                                       
CONECT   12   18   21                                                       
CONECT   13    4   10   14                                                  
CONECT   14   11   13   17                                                  
CONECT   15    6   18   19                                                  
CONECT   16    5   19   20                                                  
CONECT   17   14   22   23                                                  
CONECT   18    1    7   12   15                                             
CONECT   19    2    8   15   16                                             
CONECT   20    9   10   11   16                                             
CONECT   21   12                                                            
CONECT   22   17                                                            
CONECT   23   17                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0036262
HETATM    1  C1  UNL     1      -3.397   0.522   1.492  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.841   0.438   0.074  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.398   1.687  -0.636  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.992   2.849  -0.019  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.508  -0.715  -0.598  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.883  -2.045  -0.378  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.434  -1.949  -0.713  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.687  -0.890   0.091  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.750  -1.432   1.529  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.367   0.455   0.021  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.782   1.183  -1.166  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.617   1.650  -0.746  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.416   0.460  -0.355  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.561   0.347  -1.384  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.533  -0.442  -0.577  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.035  -1.787  -0.151  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.606  -1.890   0.195  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.716  -0.846  -0.427  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.635   0.416   0.664  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.462   1.588   0.373  1.00  0.00           C  
HETATM   21  O2  UNL     1       5.008   1.713  -0.745  1.00  0.00           O  
HETATM   22  O3  UNL     1       4.673   2.599   1.314  1.00  0.00           O  
HETATM   23  C20 UNL     1       2.175   0.738   0.903  1.00  0.00           C  
HETATM   24  H1  UNL     1      -3.966  -0.417   1.758  1.00  0.00           H  
HETATM   25  H2  UNL     1      -4.143   1.334   1.623  1.00  0.00           H  
HETATM   26  H3  UNL     1      -2.595   0.738   2.235  1.00  0.00           H  
HETATM   27  H4  UNL     1      -4.512   1.615  -0.449  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.279   1.644  -1.711  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.460   2.589   0.792  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.560  -0.769  -0.193  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.565  -0.516  -1.690  1.00  0.00           H  
HETATM   32  H9  UNL     1      -3.103  -2.510   0.601  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.329  -2.744  -1.130  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.358  -1.620  -1.776  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.892  -2.903  -0.584  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.826  -1.491   1.808  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.397  -2.487   1.527  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.275  -0.784   2.254  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.005   1.021   0.931  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.649   0.494  -2.023  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.312   2.092  -1.452  1.00  0.00           H  
HETATM   42  H19 UNL     1       1.079   2.264  -1.549  1.00  0.00           H  
HETATM   43  H20 UNL     1       0.476   2.311   0.133  1.00  0.00           H  
HETATM   44  H21 UNL     1       2.216  -0.221  -2.272  1.00  0.00           H  
HETATM   45  H22 UNL     1       2.903   1.349  -1.595  1.00  0.00           H  
HETATM   46  H23 UNL     1       4.526  -0.557  -1.074  1.00  0.00           H  
HETATM   47  H24 UNL     1       3.296  -2.510  -0.956  1.00  0.00           H  
HETATM   48  H25 UNL     1       3.691  -2.089   0.718  1.00  0.00           H  
HETATM   49  H26 UNL     1       1.504  -1.800   1.300  1.00  0.00           H  
HETATM   50  H27 UNL     1       1.183  -2.882  -0.076  1.00  0.00           H  
HETATM   51  H28 UNL     1       0.665  -1.123  -1.525  1.00  0.00           H  
HETATM   52  H29 UNL     1       4.049  -0.180   1.523  1.00  0.00           H  
HETATM   53  H30 UNL     1       4.232   3.522   1.190  1.00  0.00           H  
HETATM   54  H31 UNL     1       2.135   1.832   1.137  1.00  0.00           H  
HETATM   55  H32 UNL     1       1.868   0.149   1.764  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    5   10
CONECT    3    4   27   28
CONECT    4   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   10   18
CONECT    9   36   37   38
CONECT   10   11   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   18   23
CONECT   14   15   44   45
CONECT   15   16   19   46
CONECT   16   17   47   48
CONECT   17   18   49   50
CONECT   18   51
CONECT   19   20   23   52
CONECT   20   21   21   22
CONECT   22   53
CONECT   23   54   55
END

HMDB0036262
     RDKit          3D
Annoglabasin E
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.3971    0.5222    1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414    0.4376    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979    1.6875   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916    2.8486   -0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -0.7153   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827   -2.0447   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339   -1.9489   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -0.8897    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -1.4319    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665    0.4546    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    1.1835   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172    1.6495   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159    0.4602   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    0.3471   -1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326   -0.4416   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351   -1.7869   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -1.8901    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -0.8455   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.4164    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4623    1.5885    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    1.7127   -0.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733    2.5985    1.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746    0.7382    0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656   -0.4174    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427    1.3342    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    0.7376    2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124    1.6149   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    1.6444   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    2.5893    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600   -0.7689   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647   -0.5158   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -2.5104    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289   -2.7442   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -1.6205   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918   -2.9031   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -1.4915    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968   -2.4869    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -0.7835    2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    1.0212    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    0.4942   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120    2.0923   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789    2.2637   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    2.3106    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156   -0.2211   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.3485   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5263   -0.5567   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960   -2.5096   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   -2.0892    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042   -1.8001    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -2.8820   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -1.1235   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493   -0.1800    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321    3.5220    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    1.8316    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684    0.1494    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 10  2  1  0
 18 13  1  0
 18  8  1  0
 23 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ent-19-Hydroxy-16a-kauran-17-Oic acid	HMDB
5-(Hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate	Generator

Chemical Formula

C₂₀H₃₂O₃

Average Molecular Weight

320.4663

Monoisotopic Molecular Weight

320.23514489

IUPAC Name

5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylic acid

Traditional Name

5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylic acid

CAS Registry Number

106454-60-8

SMILES

CC1(CO)CCCC2(C)C3CCC4CC3(CC4C(O)=O)CCC12

InChI Identifier

InChI=1S/C20H32O3/c1-18(12-21)7-3-8-19(2)15(18)6-9-20-10-13(4-5-16(19)20)14(11-20)17(22)23/h13-16,21H,3-12H2,1-2H3,(H,22,23)

InChI Key

LKXILSFITASWCO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Kaurane diterpenoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036262)
Cell membrane (HMDB: HMDB0036262)

Cellular substructure

Extracellular (HMDB: HMDB0036262)
Membrane (HMDB: HMDB0036262)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036262)

Source

Endogenous

Endogenous (HMDB: HMDB0036262)

Plant

Plant (HMDB: HMDB0036262)

Animal

Animal (HMDB: HMDB0036262)

Exogenous

Food

Food (HMDB: HMDB0036262)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036262)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036262)

Cellular process

Cell signaling (HMDB: HMDB0036262)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036262)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036262)

Nutrient

Nutrient (HMDB: HMDB0036262)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036262)

Emulsifier (HMDB: HMDB0036262)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	206 - 207 °C	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	0.02 g/L	ALOGPS
logP	3.2	ALOGPS
logP	3.62	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.73	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	89.33 m³·mol⁻¹	ChemAxon
Polarizability	37.21 Å³	ChemAxon
Number of Rings	4	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]+	174.134	31661259
DarkChem	[M-H]-	170.921	31661259
DeepCCS	[M-2H]-	209.811	30932474
DeepCCS	[M+Na]+	185.376	30932474
AllCCS	[M+H]+	180.6	32859911
AllCCS	[M+H-H2O]+	177.9	32859911
AllCCS	[M+NH4]+	183.2	32859911
AllCCS	[M+Na]+	183.9	32859911
AllCCS	[M-H]-	183.7	32859911
AllCCS	[M+Na-2H]-	184.0	32859911
AllCCS	[M+HCOO]-	184.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Annoglabasin E	CC1(CO)CCCC2(C)C3CCC4CC3(CC4C(O)=O)CCC12	2899.4	Standard polar	33892256
Annoglabasin E	CC1(CO)CCCC2(C)C3CCC4CC3(CC4C(O)=O)CCC12	2546.7	Standard non polar	33892256
Annoglabasin E	CC1(CO)CCCC2(C)C3CCC4CC3(CC4C(O)=O)CCC12	2802.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Annoglabasin E,1TMS,isomer #1	CC1(CO[Si](C)(C)C)CCCC2(C)C1CCC13CC(CCC12)C(C(=O)O)C3	2800.1	Semi standard non polar	33892256
Annoglabasin E,1TMS,isomer #2	CC1(CO)CCCC2(C)C1CCC13CC(CCC12)C(C(=O)O[Si](C)(C)C)C3	2698.6	Semi standard non polar	33892256
Annoglabasin E,2TMS,isomer #1	CC1(CO[Si](C)(C)C)CCCC2(C)C1CCC13CC(CCC12)C(C(=O)O[Si](C)(C)C)C3	2633.9	Semi standard non polar	33892256
Annoglabasin E,1TBDMS,isomer #1	CC1(CO[Si](C)(C)C(C)(C)C)CCCC2(C)C1CCC13CC(CCC12)C(C(=O)O)C3	3075.8	Semi standard non polar	33892256
Annoglabasin E,1TBDMS,isomer #2	CC1(CO)CCCC2(C)C1CCC13CC(CCC12)C(C(=O)O[Si](C)(C)C(C)(C)C)C3	2970.0	Semi standard non polar	33892256
Annoglabasin E,2TBDMS,isomer #1	CC1(CO[Si](C)(C)C(C)(C)C)CCCC2(C)C1CCC13CC(CCC12)C(C(=O)O[Si](C)(C)C(C)(C)C)C3	3168.9	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 - Annoglabasin E GC-MS (Non-derivatized) - 70eV, Positive	splash10-052g-0192000000-93b26361e9a065bbe7d1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglabasin E GC-MS (2 TMS) - 70eV, Positive	splash10-0092-5038900000-98d86177fb841fc2dd15	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglabasin E 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 - Annoglabasin E 10V, Positive-QTOF	splash10-0uk9-0049000000-3b74d2fbd959813ce8ed	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annoglabasin E 20V, Positive-QTOF	splash10-0zfr-0194000000-0d5b5b0f2a6b72c6d30d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annoglabasin E 40V, Positive-QTOF	splash10-052f-3791000000-47f362269aa5573d6870	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annoglabasin E 10V, Negative-QTOF	splash10-014i-0059000000-cca039b732a5daed4851	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annoglabasin E 20V, Negative-QTOF	splash10-069a-0093000000-a27cdb65ad3178df502f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annoglabasin E 40V, Negative-QTOF	splash10-052e-1091000000-0f2d47c61e0d8214aa62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annoglabasin E 10V, Negative-QTOF	splash10-014i-0009000000-e9172f49e67d0b8f9e55	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annoglabasin E 20V, Negative-QTOF	splash10-014i-0009000000-e9172f49e67d0b8f9e55	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annoglabasin E 40V, Negative-QTOF	splash10-00or-0096000000-7609f0470d87a7038f42	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annoglabasin E 10V, Positive-QTOF	splash10-00di-0059000000-68d5b9c39e7e216fd560	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annoglabasin E 20V, Positive-QTOF	splash10-0l6u-1294000000-099fc65647ca50c44588	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annoglabasin E 40V, Positive-QTOF	splash10-0540-6981000000-eb5dda93dca0a073b7af	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

FDB015126

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

75969210

PDB ID

Not Available

ChEBI ID

Not Available

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 Annoglabasin E (HMDB0036262)

MOL for HMDB0036262 (Annoglabasin E)

3D MOL for HMDB0036262 (Annoglabasin E)

3D SDF for HMDB0036262 (Annoglabasin E)

3D-SDF for HMDB0036262 (Annoglabasin E)

PDB for HMDB0036262 (Annoglabasin E)

3D PDB for HMDB0036262 (Annoglabasin E)

SMILES for HMDB0036262 (Annoglabasin E)

INCHI for HMDB0036262 (Annoglabasin E)

Structure for HMDB0036262 (Annoglabasin E)

3D Structure for HMDB0036262 (Annoglabasin E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra