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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:41:59 UTC

Update Date

2021-09-26 22:58:39 UTC

HMDB ID

HMDB0248396

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Andromedol

Description

Grayanotoxin III belongs to the class of organic compounds known as leucothol and grayanotoxane diterpenoids. These are diterpenoids with a structure based either on the leucothol or the grayanotoxane skeleton. Based on a literature review very few articles have been published on Grayanotoxin III. This compound has been identified in human blood as reported by (PMID: 31557052 ). Andromedol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Andromedol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv0541 02241205382D          

 26 29  0  0  0  0            999 V2000
    0.5633    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -0.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    1.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555    0.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651   -0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4579   -0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2826   -0.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948    0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    1.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783   -1.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809   -1.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -1.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908   -1.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949   -1.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 13 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0248396
     RDKit          3D
Andromedol
 60 63  0  0  0  0  0  0  0  0999 V2000
    4.5406    1.6979   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    0.7063    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637    0.4239    1.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920    1.2386    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349    0.3514   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437    1.2849   -0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483    1.4200   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579    2.6746   -0.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503    0.3161   -0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    0.1535   -1.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345   -0.9811    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529   -0.7985    1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187    0.3485    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705    1.4796    1.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    0.5664   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091    1.9234   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876   -0.4414   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -1.5437    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960   -2.6547    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -2.2581   -1.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -0.6505    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   -1.3837    1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -1.7353    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -0.5507   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782   -0.0952   -1.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -0.9480   -2.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9308    2.4122    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9567    2.2641   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872    1.1567   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    1.0178    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    2.2842    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    1.2500    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    0.9107   -1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    2.2917   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    1.4915    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688    3.3716   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1894   -0.6384   -2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773   -1.7365   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564   -1.6920    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6452   -0.6199    2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531    0.0755    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    1.8887    2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9375    1.8447   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582    2.6792    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117    2.3119   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879   -1.3931   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8402   -0.5524   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2110   -0.0022   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -3.0923    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   -3.5132    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -2.2588    2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674   -2.8523   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638   -0.0698    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   -0.7385    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010   -2.3113    1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -2.4501   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571   -2.2249    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552   -0.7724   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278    0.8472   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   -1.7238   -2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 11 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24  2  1  0
 21  5  1  0
 25  5  1  0
 15  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
M  END


  Mrv0541 02241205382D          

 26 29  0  0  0  0            999 V2000
    0.5633    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -0.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    1.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555    0.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651   -0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4579   -0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2826   -0.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948    0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    1.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783   -1.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809   -1.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -1.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908   -1.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949   -1.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 13 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248396

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(O)CC23CC(O)C4(O)C(CC(O)C4(C)C)C(C)(O)C2CCC1C3O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3

> <INCHI_KEY>
BWMFRQKICHXLSH-UHFFFAOYSA-N

> <FORMULA>
C20H34O6

> <MOLECULAR_WEIGHT>
370.4804

> <EXACT_MASS>
370.23553882

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.05917427558426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecane-3,4,6,9,14,16-hexol

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-1.2144168193333333

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.93045432876323

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.038711053898012

> <JCHEM_PKA_STRONGEST_BASIC>
-2.936582011360435

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
94.9526

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
grayanotoxin III

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248396
     RDKit          3D
Andromedol
 60 63  0  0  0  0  0  0  0  0999 V2000
    4.5406    1.6979   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    0.7063    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637    0.4239    1.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920    1.2386    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349    0.3514   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437    1.2849   -0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483    1.4200   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579    2.6746   -0.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503    0.3161   -0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    0.1535   -1.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345   -0.9811    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529   -0.7985    1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187    0.3485    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705    1.4796    1.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    0.5664   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091    1.9234   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876   -0.4414   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -1.5437    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960   -2.6547    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -2.2581   -1.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -0.6505    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   -1.3837    1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -1.7353    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -0.5507   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782   -0.0952   -1.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -0.9480   -2.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9308    2.4122    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9567    2.2641   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872    1.1567   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    1.0178    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    2.2842    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    1.2500    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    0.9107   -1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    2.2917   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    1.4915    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688    3.3716   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1894   -0.6384   -2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773   -1.7365   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564   -1.6920    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6452   -0.6199    2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531    0.0755    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    1.8887    2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9375    1.8447   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582    2.6792    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117    2.3119   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879   -1.3931   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8402   -0.5524   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2110   -0.0022   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -3.0923    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   -3.5132    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -2.2588    2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674   -2.8523   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638   -0.0698    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   -0.7385    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010   -2.3113    1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -2.4501   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571   -2.2249    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552   -0.7724   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278    0.8472   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   -1.7238   -2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 11 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24  2  1  0
 21  5  1  0
 25  5  1  0
 15  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
M  END

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       1.051   1.391   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.639  -0.032   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.163  -0.469   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.072   0.744   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.337  -0.363   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.131   0.998   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.640   1.314   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.014   2.808   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.828   0.319   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.130   1.828   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.810  -1.221   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.268  -1.714   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.188  -0.479   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.728  -0.498   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.298   0.777   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.444   1.806   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.012   2.290   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.596  -2.173   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.799  -3.134   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.938  -3.565   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.067  -1.847   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.190  -3.223   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.596  -3.091   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.934  -1.624   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.194  -1.043   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.911  -2.406   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   24                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   21   25                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   15                                             
CONECT   10    9                                                            
CONECT   11    9   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    9   16   17                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   11   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18    5   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    2   25                                                  
CONECT   25   24    5   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0248396
HETATM    1  C1  UNL     1       4.541   1.698  -0.498  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.668   0.706   0.280  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.364   0.424   1.441  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.292   1.239   0.496  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.335   0.351  -0.334  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.344   1.285  -0.948  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.948   1.420  -0.191  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.458   2.675  -0.569  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.850   0.316  -0.617  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.749   0.153  -1.996  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.634  -0.981   0.044  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.353  -0.799   1.386  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.319   0.349   1.199  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.970   1.480   1.901  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.313   0.566  -0.291  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.809   1.923  -0.605  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.188  -0.441  -1.001  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.289  -1.544   0.150  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.396  -2.655   1.222  1.00  0.00           C  
HETATM   20  O5  UNL     1      -0.004  -2.258  -1.023  1.00  0.00           O  
HETATM   21  C16 UNL     1       0.802  -0.651   0.598  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.974  -1.384   1.233  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.048  -1.735   0.217  1.00  0.00           C  
HETATM   24  C19 UNL     1       3.473  -0.551  -0.582  1.00  0.00           C  
HETATM   25  C20 UNL     1       2.278  -0.095  -1.392  1.00  0.00           C  
HETATM   26  O6  UNL     1       1.848  -0.948  -2.334  1.00  0.00           O  
HETATM   27  H1  UNL     1       4.931   2.412   0.277  1.00  0.00           H  
HETATM   28  H2  UNL     1       3.957   2.264  -1.229  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.387   1.157  -0.935  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.150   1.018   2.177  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.267   2.284   0.128  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.981   1.250   1.558  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.114   0.911  -1.968  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.828   2.292  -1.118  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.814   1.492   0.906  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.969   3.372  -0.076  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.189  -0.638  -2.222  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.277  -1.736  -0.505  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.956  -1.692   1.645  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.645  -0.620   2.209  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.353   0.076   1.491  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.728   1.889   2.388  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.937   1.845  -0.682  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.658   2.679   0.204  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.512   2.312  -1.610  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.288  -1.393  -0.445  1.00  0.00           H  
HETATM   47  H21 UNL     1      -3.840  -0.552  -2.030  1.00  0.00           H  
HETATM   48  H22 UNL     1      -5.211  -0.002  -1.040  1.00  0.00           H  
HETATM   49  H23 UNL     1      -1.440  -3.092   1.199  1.00  0.00           H  
HETATM   50  H24 UNL     1       0.256  -3.513   0.962  1.00  0.00           H  
HETATM   51  H25 UNL     1      -0.271  -2.259   2.228  1.00  0.00           H  
HETATM   52  H26 UNL     1      -0.767  -2.852  -1.199  1.00  0.00           H  
HETATM   53  H27 UNL     1       0.364  -0.070   1.471  1.00  0.00           H  
HETATM   54  H28 UNL     1       2.432  -0.739   2.042  1.00  0.00           H  
HETATM   55  H29 UNL     1       1.701  -2.311   1.734  1.00  0.00           H  
HETATM   56  H30 UNL     1       2.547  -2.450  -0.501  1.00  0.00           H  
HETATM   57  H31 UNL     1       3.857  -2.225   0.772  1.00  0.00           H  
HETATM   58  H32 UNL     1       4.355  -0.772  -1.176  1.00  0.00           H  
HETATM   59  H33 UNL     1       2.628   0.847  -1.914  1.00  0.00           H  
HETATM   60  H34 UNL     1       2.417  -1.724  -2.531  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4   24
CONECT    3   30
CONECT    4    5   31   32
CONECT    5    6   21   25
CONECT    6    7   33   34
CONECT    7    8    9   35
CONECT    8   36
CONECT    9   10   11   15
CONECT   10   37
CONECT   11   12   18   38
CONECT   12   13   39   40
CONECT   13   14   15   41
CONECT   14   42
CONECT   15   16   17
CONECT   16   43   44   45
CONECT   17   46   47   48
CONECT   18   19   20   21
CONECT   19   49   50   51
CONECT   20   52
CONECT   21   22   53
CONECT   22   23   54   55
CONECT   23   24   56   57
CONECT   24   25   58
CONECT   25   26   59
CONECT   26   60
END

HMDB0248396
     RDKit          3D
Andromedol
 60 63  0  0  0  0  0  0  0  0999 V2000
    4.5406    1.6979   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    0.7063    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637    0.4239    1.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920    1.2386    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349    0.3514   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437    1.2849   -0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483    1.4200   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579    2.6746   -0.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503    0.3161   -0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    0.1535   -1.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345   -0.9811    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529   -0.7985    1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187    0.3485    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705    1.4796    1.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    0.5664   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091    1.9234   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876   -0.4414   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -1.5437    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960   -2.6547    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -2.2581   -1.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -0.6505    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   -1.3837    1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -1.7353    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -0.5507   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782   -0.0952   -1.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -0.9480   -2.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9308    2.4122    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9567    2.2641   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872    1.1567   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    1.0178    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    2.2842    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    1.2500    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    0.9107   -1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    2.2917   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    1.4915    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688    3.3716   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1894   -0.6384   -2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773   -1.7365   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564   -1.6920    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6452   -0.6199    2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531    0.0755    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    1.8887    2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9375    1.8447   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582    2.6792    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117    2.3119   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879   -1.3931   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8402   -0.5524   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2110   -0.0022   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -3.0923    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   -3.5132    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -2.2588    2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674   -2.8523   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638   -0.0698    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   -0.7385    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010   -2.3113    1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -2.4501   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571   -2.2249    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552   -0.7724   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278    0.8472   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   -1.7238   -2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 11 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24  2  1  0
 21  5  1  0
 25  5  1  0
 15  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
GTX-III	MeSH
10-Epi-grayanotoxin III	MeSH

Chemical Formula

C₂₀H₃₄O₆

Average Molecular Weight

370.4804

Monoisotopic Molecular Weight

370.23553882

IUPAC Name

5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecane-3,4,6,9,14,16-hexol

Traditional Name

grayanotoxin III

CAS Registry Number

Not Available

SMILES

CC1(O)CC23CC(O)C4(O)C(CC(O)C4(C)C)C(C)(O)C2CCC1C3O

InChI Identifier

InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3

InChI Key

BWMFRQKICHXLSH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leucothol and grayanotoxane diterpenoids. These are diterpenoids with a structure based either on the leucothol or the grayanotoxane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Leucothol and grayanotoxane diterpenoids

Alternative Parents

Substituents

Grayanotoxane diterpenoid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	0.11	ALOGPS
logP	-1.2	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	13.04	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	121.38 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	94.95 m³·mol⁻¹	ChemAxon
Polarizability	40.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DeepCCS	[M-2H]-	222.545	30932474
DeepCCS	[M+Na]+	197.772	30932474
AllCCS	[M+H]+	188.7	32859911
AllCCS	[M+H-H2O]+	186.3	32859911
AllCCS	[M+NH4]+	191.0	32859911
AllCCS	[M+Na]+	191.6	32859911
AllCCS	[M-H]-	193.2	32859911
AllCCS	[M+Na-2H]-	193.7	32859911
AllCCS	[M+HCOO]-	194.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Andromedol	CC1(O)CC23CC(O)C4(O)C(CC(O)C4(C)C)C(C)(O)C2CCC1C3O	3952.4	Standard polar	33892256
Andromedol	CC1(O)CC23CC(O)C4(O)C(CC(O)C4(C)C)C(C)(O)C2CCC1C3O	1555.0	Standard non polar	33892256
Andromedol	CC1(O)CC23CC(O)C4(O)C(CC(O)C4(C)C)C(C)(O)C2CCC1C3O	3207.0	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 - Andromedol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufr-3649000000-7a3b13755b4a0b22ae29	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andromedol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andromedol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andromedol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andromedol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andromedol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andromedol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andromedol GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andromedol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andromedol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andromedol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andromedol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andromedol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andromedol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andromedol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andromedol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andromedol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andromedol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andromedol GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andromedol GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andromedol GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andromedol GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andromedol GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andromedol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andromedol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	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 - Andromedol 10V, Positive-QTOF	splash10-0f79-0009000000-6573f3b0787c5538a1dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Andromedol 20V, Positive-QTOF	splash10-0f79-0019000000-053b123cdfed5bc03e5b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Andromedol 40V, Positive-QTOF	splash10-000i-0219000000-d95059b6fe777ef36f4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Andromedol 10V, Negative-QTOF	splash10-0gb9-0009000000-5ebfd43568427dc1cba5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Andromedol 20V, Negative-QTOF	splash10-0uxr-0009000000-f48e8f649b4aa75ae9b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Andromedol 40V, Negative-QTOF	splash10-004i-1922000000-58a0535aa3dea148c09b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Andromedol 10V, Positive-QTOF	splash10-00di-0009000000-00f959fd8c846cea5f42	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Andromedol 20V, Positive-QTOF	splash10-0fe0-1009000000-d5ebb3109b54d54b26f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Andromedol 40V, Positive-QTOF	splash10-0kmu-5839000000-01a6726a96582bbde3bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Andromedol 10V, Negative-QTOF	splash10-014i-0009000000-fada12771fcc4e03498d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Andromedol 20V, Negative-QTOF	splash10-014i-0009000000-55fcec2a01bc8935b313	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Andromedol 40V, Negative-QTOF	splash10-014i-0009000000-0052d817fc5423b613cd	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

C00042569

Chemspider ID

3391

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3511

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Andromedol (HMDB0248396)

MOL for HMDB0248396 (Andromedol)

3D MOL for HMDB0248396 (Andromedol)

3D SDF for HMDB0248396 (Andromedol)

3D-SDF for HMDB0248396 (Andromedol)

PDB for HMDB0248396 (Andromedol)

3D PDB for HMDB0248396 (Andromedol)

SMILES for HMDB0248396 (Andromedol)

INCHI for HMDB0248396 (Andromedol)

Structure for HMDB0248396 (Andromedol)

3D Structure for HMDB0248396 (Andromedol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra