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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:41:41 UTC

Update Date

2021-09-26 23:18:06 UTC

HMDB ID

HMDB0260151

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(3R-(3alpha,4alpha(2R*,3R*),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate

Description

({5-methoxy-4-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl}oxy)methanimidic acid belongs to the class of organic compounds known as carbamate esters. Carbamate esters are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids. Based on a literature review very few articles have been published on ({5-methoxy-4-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl}oxy)methanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (3r-(3alpha,4alpha(2r*,3r*),5beta,6beta))-5-methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (3R-(3alpha,4alpha(2R*,3R*),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate 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

HMDB0260151
     RDKit          3D
(3R-(3alpha,4alpha(2R*,3R*),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2...
 50 52  0  0  0  0  0  0  0  0999 V2000
   -1.6956   -2.2067   -1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -1.6829   -0.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244   -0.3699   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011    0.3344   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945    1.7159   -0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323    2.5976   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    3.9869   -1.2249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928    2.0578   -2.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372   -0.0389    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246   -1.3523    1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -1.4470    1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -2.7815    1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348   -2.1285    2.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878   -0.2823    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933   -0.1222    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668   -0.0495    2.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    0.9623    0.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -0.3959   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -0.7089   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229    0.3380    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440    0.9079   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328    0.5083   -1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082    1.9618    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697   -3.2798   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -1.7496   -2.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -2.2978   -2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792    0.1533   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721    0.1531   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783    4.6703   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    4.3093   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720    0.7547    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412   -0.1500    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916   -2.2019    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751   -1.4239    2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -2.8321    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -3.6440    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821    0.6511    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809   -0.1677    3.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    0.9725    2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -0.8517    2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946   -0.6153   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946   -0.9973   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649   -1.6571    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170    0.6557    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821    1.0494   -2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    0.6492   -2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800   -0.5894   -1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931    2.8484    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6791    1.6166    1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991    2.1697   -0.5576 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 14  3  1  0
 18 15  1  0
 13 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
M  END


  Mrv1652309122101422D          

 23 25  0  0  0  0            999 V2000
   -1.3979    4.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    4.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    3.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    2.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074    1.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269    1.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256    4.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260151

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C(CCC2(CO2)C1C1(C)OC1CC=C(C)C)OC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO5/c1-10(2)5-6-12-16(3,23-12)14-13(20-4)11(22-15(18)19)7-8-17(14)9-21-17/h5,11-14H,6-9H2,1-4H3,(H2,18,19)

> <INCHI_KEY>
DBJJYYOGHACTNG-UHFFFAOYSA-N

> <FORMULA>
C17H27NO5

> <MOLECULAR_WEIGHT>
325.405

> <EXACT_MASS>
325.188922973

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.20381956812297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methoxy-4-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl carbamate

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.717697734333333

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.271106389162458

> <JCHEM_PKA_STRONGEST_BASIC>
-3.714914452879231

> <JCHEM_POLAR_SURFACE_AREA>
86.61

> <JCHEM_REFRACTIVITY>
84.1324

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methoxy-4-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260151
     RDKit          3D
(3R-(3alpha,4alpha(2R*,3R*),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2...
 50 52  0  0  0  0  0  0  0  0999 V2000
   -1.6956   -2.2067   -1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -1.6829   -0.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244   -0.3699   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011    0.3344   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945    1.7159   -0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323    2.5976   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    3.9869   -1.2249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928    2.0578   -2.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372   -0.0389    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246   -1.3523    1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -1.4470    1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -2.7815    1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348   -2.1285    2.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878   -0.2823    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933   -0.1222    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668   -0.0495    2.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    0.9623    0.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -0.3959   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -0.7089   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229    0.3380    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440    0.9079   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328    0.5083   -1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082    1.9618    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697   -3.2798   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -1.7496   -2.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -2.2978   -2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792    0.1533   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7783    4.6703   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    4.3093   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720    0.7547    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412   -0.1500    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916   -2.2019    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7591   -3.6440    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821    0.6511    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3960    0.9725    2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -0.8517    2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946   -0.6153   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7649   -1.6571    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170    0.6557    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821    1.0494   -2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    0.6492   -2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800   -0.5894   -1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931    2.8484    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6791    1.6166    1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991    2.1697   -0.5576 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 14  3  1  0
 18 15  1  0
 13 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.609   9.069   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.214   8.418   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.080   6.884   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.316   6.233   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.450   4.699   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.200   3.303   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.850   3.705   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.954   0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.264  -0.564   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       5.954  -1.897   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       4.414   3.437   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.048   9.301   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6    5                                                       
CONECT    8    6                                                            
CONECT    9    6   10   14                                                  
CONECT   10    9   11   21                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15   16                                             
CONECT   15   14   16                                                       
CONECT   16   15   14                                                       
CONECT   17   11   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   10   22                                                       
CONECT   22   21                                                            
CONECT   23    2                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0260151
HETATM    1  C1  UNL     1      -1.696  -2.207  -1.970  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.048  -1.683  -0.766  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.724  -0.370  -0.517  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.101   0.334  -0.298  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.794   1.716  -0.275  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.332   2.598  -1.230  1.00  0.00           C  
HETATM    7  N1  UNL     1      -3.038   3.987  -1.225  1.00  0.00           N  
HETATM    8  O3  UNL     1      -4.093   2.058  -2.085  1.00  0.00           O  
HETATM    9  C5  UNL     1      -3.637  -0.039   1.056  1.00  0.00           C  
HETATM   10  C6  UNL     1      -3.125  -1.352   1.590  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.620  -1.447   1.625  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.071  -2.781   1.283  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.935  -2.128   2.577  1.00  0.00           O  
HETATM   14  C9  UNL     1      -1.088  -0.282   0.854  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.393  -0.122   0.864  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.967  -0.050   2.274  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.866   0.962   0.081  1.00  0.00           O  
HETATM   18  C12 UNL     1       1.180  -0.396  -0.268  1.00  0.00           C  
HETATM   19  C13 UNL     1       2.655  -0.709  -0.288  1.00  0.00           C  
HETATM   20  C14 UNL     1       3.523   0.338   0.254  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.444   0.908  -0.491  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.633   0.508  -1.902  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.308   1.962   0.077  1.00  0.00           C  
HETATM   24  H1  UNL     1      -2.070  -3.280  -1.965  1.00  0.00           H  
HETATM   25  H2  UNL     1      -2.260  -1.750  -2.835  1.00  0.00           H  
HETATM   26  H3  UNL     1      -0.628  -2.298  -2.178  1.00  0.00           H  
HETATM   27  H4  UNL     1      -1.179   0.153  -1.298  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.772   0.153  -1.134  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.778   4.670  -1.463  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.094   4.309  -0.987  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.472   0.755   1.813  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.741  -0.150   0.961  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.592  -2.202   1.045  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.475  -1.424   2.640  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.140  -2.832   0.697  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.759  -3.644   1.281  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.482   0.651   1.381  1.00  0.00           H  
HETATM   38  H15 UNL     1       0.181  -0.168   3.058  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.396   0.972   2.499  1.00  0.00           H  
HETATM   40  H17 UNL     1       1.708  -0.852   2.448  1.00  0.00           H  
HETATM   41  H18 UNL     1       0.695  -0.615  -1.249  1.00  0.00           H  
HETATM   42  H19 UNL     1       2.995  -0.997  -1.304  1.00  0.00           H  
HETATM   43  H20 UNL     1       2.765  -1.657   0.317  1.00  0.00           H  
HETATM   44  H21 UNL     1       3.417   0.656   1.281  1.00  0.00           H  
HETATM   45  H22 UNL     1       5.482   1.049  -2.366  1.00  0.00           H  
HETATM   46  H23 UNL     1       3.685   0.649  -2.500  1.00  0.00           H  
HETATM   47  H24 UNL     1       4.880  -0.589  -1.967  1.00  0.00           H  
HETATM   48  H25 UNL     1       4.693   2.848   0.259  1.00  0.00           H  
HETATM   49  H26 UNL     1       5.679   1.617   1.070  1.00  0.00           H  
HETATM   50  H27 UNL     1       6.199   2.170  -0.558  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4   14   27
CONECT    4    5    9   28
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   29   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   13   14
CONECT   12   13   35   36
CONECT   14   15   37
CONECT   15   16   17   18
CONECT   16   38   39   40
CONECT   17   18
CONECT   18   19   41
CONECT   19   20   42   43
CONECT   20   21   21   44
CONECT   21   22   23
CONECT   22   45   46   47
CONECT   23   48   49   50
END

HMDB0260151
     RDKit          3D
(3R-(3alpha,4alpha(2R*,3R*),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2...
 50 52  0  0  0  0  0  0  0  0999 V2000
   -1.6956   -2.2067   -1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -1.6829   -0.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244   -0.3699   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011    0.3344   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945    1.7159   -0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323    2.5976   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    3.9869   -1.2249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928    2.0578   -2.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372   -0.0389    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246   -1.3523    1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -1.4470    1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -2.7815    1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348   -2.1285    2.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878   -0.2823    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933   -0.1222    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668   -0.0495    2.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    0.9623    0.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -0.3959   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -0.7089   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229    0.3380    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440    0.9079   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328    0.5083   -1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082    1.9618    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697   -3.2798   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -1.7496   -2.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -2.2978   -2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792    0.1533   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721    0.1531   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783    4.6703   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    4.3093   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720    0.7547    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412   -0.1500    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916   -2.2019    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751   -1.4239    2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -2.8321    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -3.6440    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821    0.6511    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809   -0.1677    3.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    0.9725    2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -0.8517    2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946   -0.6153   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946   -0.9973   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649   -1.6571    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170    0.6557    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821    1.0494   -2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    0.6492   -2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800   -0.5894   -1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931    2.8484    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6791    1.6166    1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991    2.1697   -0.5576 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 14  3  1  0
 18 15  1  0
 13 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
({5-methoxy-4-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl}oxy)methanimidate	Generator
(3R-(3a,4a(2R,3R),5b,6b))-5-methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate	Generator
(3R-(3a,4a(2R,3R),5b,6b))-5-methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamic acid	Generator
(3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamic acid	Generator
(3R-(3Α,4α(2R,3R),5β,6β))-5-methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate	Generator
(3R-(3Α,4α(2R,3R),5β,6β))-5-methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamic acid	Generator

Chemical Formula

C₁₇H₂₇NO₅

Average Molecular Weight

325.405

Monoisotopic Molecular Weight

325.188922973

IUPAC Name

5-methoxy-4-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl carbamate

Traditional Name

5-methoxy-4-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl carbamate

CAS Registry Number

Not Available

SMILES

COC1C(CCC2(CO2)C1C1(C)OC1CC=C(C)C)OC(N)=O

InChI Identifier

InChI=1S/C17H27NO5/c1-10(2)5-6-12-16(3,23-12)14-13(20-4)11(22-15(18)19)7-8-17(14)9-21-17/h5,11-14H,6-9H2,1-4H3,(H2,18,19)

InChI Key

DBJJYYOGHACTNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbamate esters. Carbamate esters are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Carbamate esters

Alternative Parents

Substituents

Carbamic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	1.77	ALOGPS
logP	1.72	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	15.27	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	84.13 m³·mol⁻¹	ChemAxon
Polarizability	35.2 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	178.771	32859911
AllCCS	[M+H-H2O]+	175.788	32859911
AllCCS	[M+Na]+	182.32	32859911
AllCCS	[M+NH4]+	181.528	32859911
AllCCS	[M-H]-	183.437	32859911
AllCCS	[M+Na-2H]-	183.879	32859911
AllCCS	[M+HCOO]-	184.503	32859911
DeepCCS	[M+H]+	178.025	30932474
DeepCCS	[M-H]-	175.667	30932474
DeepCCS	[M-2H]-	208.879	30932474
DeepCCS	[M+Na]+	184.119	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate	COC1C(CCC2(CO2)C1C1(C)OC1CC=C(C)C)OC(N)=O	2938.8	Standard polar	33892256
(3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate	COC1C(CCC2(CO2)C1C1(C)OC1CC=C(C)C)OC(N)=O	2134.6	Standard non polar	33892256
(3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate	COC1C(CCC2(CO2)C1C1(C)OC1CC=C(C)C)OC(N)=O	2463.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate,1TMS,isomer #1	COC1C(OC(=O)N[Si](C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	2345.5	Semi standard non polar	33892256
(3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate,1TMS,isomer #1	COC1C(OC(=O)N[Si](C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	2313.1	Standard non polar	33892256
(3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate,1TMS,isomer #1	COC1C(OC(=O)N[Si](C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	2996.1	Standard polar	33892256
(3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate,2TMS,isomer #1	COC1C(OC(=O)N([Si](C)(C)C)[Si](C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	2367.2	Semi standard non polar	33892256
(3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate,2TMS,isomer #1	COC1C(OC(=O)N([Si](C)(C)C)[Si](C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	2482.3	Standard non polar	33892256
(3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate,2TMS,isomer #1	COC1C(OC(=O)N([Si](C)(C)C)[Si](C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	2891.4	Standard polar	33892256
(3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate,1TBDMS,isomer #1	COC1C(OC(=O)N[Si](C)(C)C(C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	2563.5	Semi standard non polar	33892256
(3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate,1TBDMS,isomer #1	COC1C(OC(=O)N[Si](C)(C)C(C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	2519.2	Standard non polar	33892256
(3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate,1TBDMS,isomer #1	COC1C(OC(=O)N[Si](C)(C)C(C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	3064.1	Standard polar	33892256
(3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate,2TBDMS,isomer #1	COC1C(OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	2838.8	Semi standard non polar	33892256
(3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate,2TBDMS,isomer #1	COC1C(OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	2870.3	Standard non polar	33892256
(3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate,2TBDMS,isomer #1	COC1C(OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	3028.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-02u3-9340000000-944d8b2f1d7b0113960d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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

Not Available

Chemspider ID

13928318

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14942886

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 (3R-(3alpha,4alpha(2R*,3R*),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate (HMDB0260151)

MOL for HMDB0260151 ((3R-(3alpha,4alpha(2R*,3R*),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate)

3D MOL for HMDB0260151 ((3R-(3alpha,4alpha(2R*,3R*),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate)

3D SDF for HMDB0260151 ((3R-(3alpha,4alpha(2R*,3R*),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate)

3D-SDF for HMDB0260151 ((3R-(3alpha,4alpha(2R*,3R*),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate)

PDB for HMDB0260151 ((3R-(3alpha,4alpha(2R*,3R*),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate)

3D PDB for HMDB0260151 ((3R-(3alpha,4alpha(2R*,3R*),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate)

SMILES for HMDB0260151 ((3R-(3alpha,4alpha(2R*,3R*),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate)

INCHI for HMDB0260151 ((3R-(3alpha,4alpha(2R*,3R*),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate)

Structure for HMDB0260151 ((3R-(3alpha,4alpha(2R*,3R*),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate)

3D Structure for HMDB0260151 ((3R-(3alpha,4alpha(2R*,3R*),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

Showing metabocard for (3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate (HMDB0260151)

MOL for HMDB0260151 ((3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate)

3D MOL for HMDB0260151 ((3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate)

3D SDF for HMDB0260151 ((3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate)

3D-SDF for HMDB0260151 ((3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate)

PDB for HMDB0260151 ((3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate)

3D PDB for HMDB0260151 ((3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate)

SMILES for HMDB0260151 ((3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate)

INCHI for HMDB0260151 ((3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate)

Structure for HMDB0260151 ((3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate)

3D Structure for HMDB0260151 ((3R-(3alpha,4alpha(2R,3R),5beta,6beta))-5-Methoxy-4-(2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)octan-6-ol carbamate)