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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:50:07 UTC

Update Date

2022-03-07 02:54:38 UTC

HMDB ID

HMDB0035812

Secondary Accession Numbers

HMDB35812

Metabolite Identification

Common Name

Epirosmanol

Description

Epirosmanol belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Epirosmanol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0035812
     RDKit          3D
Epirosmanol
 51 54  0  0  0  0  0  0  0  0999 V2000
    5.1432   -0.6205    1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -0.2771    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1237   -0.3970   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -0.3707    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388    0.6352    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062    0.8012    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039   -0.1006   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -1.1126   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354   -2.0537   -1.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -1.2335   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728   -2.2879   -1.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120    0.2274   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123   -0.4380   -1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -1.3046   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455   -1.3272    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767    0.0285    0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589    1.0242    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -0.2508    2.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545    0.3601    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478    1.7326    1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    2.4504   -0.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    1.7073   -0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331    2.0115   -2.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    1.8961    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    3.1187    0.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -0.6130    2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347   -1.6658    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    0.0181    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945    0.9862    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339   -0.5454   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667    0.6709   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592   -1.0406   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    1.3245    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -2.7888   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843   -2.5299   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076    0.3640   -2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836   -0.9291   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -1.0076   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847   -2.3483   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150   -1.6186    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380   -2.0780    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    1.9705    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    1.1011   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880    0.6628    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -1.2783    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7699   -0.1682    2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179    0.4474    2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -0.3385    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549    2.1520    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    1.9947    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    3.0389    0.1740 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 20 24  1  0
 24 25  1  0
 10  4  1  0
 19 12  1  0
 24  6  1  0
 22 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  9 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 24 50  1  0
 25 51  1  0
M  END


  Mrv0541 02241211522D          

 25 28  0  0  0  0            999 V2000
   -0.3534    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -0.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -1.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   -2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    1.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    2.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035812

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1C(OC3=O)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3

> <INCHI_KEY>
LCAZOMIGFDQMNC-UHFFFAOYSA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.4174

> <EXACT_MASS>
346.178023942

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.7111679799055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,8-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.5783442653333317

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.767086792962694

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.179287230737058

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5082143272493838

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
92.71359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,8-trihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035812
     RDKit          3D
Epirosmanol
 51 54  0  0  0  0  0  0  0  0999 V2000
    5.1432   -0.6205    1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -0.2771    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1237   -0.3970   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -0.3707    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388    0.6352    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062    0.8012    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039   -0.1006   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -1.1126   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354   -2.0537   -1.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -1.2335   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728   -2.2879   -1.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120    0.2274   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123   -0.4380   -1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -1.3046   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455   -1.3272    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767    0.0285    0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589    1.0242    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -0.2508    2.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545    0.3601    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478    1.7326    1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    2.4504   -0.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    1.7073   -0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331    2.0115   -2.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    1.8961    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    3.1187    0.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -0.6130    2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347   -1.6658    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    0.0181    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945    0.9862    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339   -0.5454   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667    0.6709   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592   -1.0406   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    1.3245    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -2.7888   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843   -2.5299   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076    0.3640   -2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836   -0.9291   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -1.0076   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847   -2.3483   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150   -1.6186    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380   -2.0780    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    1.9705    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    1.1011   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880    0.6628    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -1.2783    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7699   -0.1682    2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179    0.4474    2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -0.3385    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549    2.1520    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    1.9947    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    3.0389    0.1740 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 20 24  1  0
 24 25  1  0
 10  4  1  0
 19 12  1  0
 24  6  1  0
 22 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  9 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 24 50  1  0
 25 51  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      -0.660   1.827   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.660   0.287   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.673  -0.482   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.002   0.287   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.002   1.827   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.673   2.595   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.994  -0.482   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.994  -2.025   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.660  -2.798   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.673  -2.025   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.331   0.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.672  -0.482   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.672  -2.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.331  -2.798   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.994   1.058   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.331   1.827   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.660  -1.258   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.002  -2.798   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.101  -4.135   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.561  -4.135   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.994   2.595   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.673   4.135   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.337   2.595   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.672   1.827   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.337   4.135   0.000  0.00  0.00           C+0
CONECT    1    2    6   21                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    1    5   22                                                  
CONECT    7    2    8   11   15                                             
CONECT    8    7    9   14                                                  
CONECT    9    8   10   17                                                  
CONECT   10    3    9   18                                                  
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    8   13   19   20                                             
CONECT   15    7   16   17                                                  
CONECT   16   15                                                            
CONECT   17    9   15                                                       
CONECT   18   10                                                            
CONECT   19   14                                                            
CONECT   20   14                                                            
CONECT   21    1                                                            
CONECT   22    6                                                            
CONECT   23    5   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0035812
HETATM    1  C1  UNL     1       5.143  -0.621   1.640  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.424  -0.277   0.391  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.124  -0.397  -0.891  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.945  -0.371   0.348  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.139   0.635   0.884  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.806   0.801   0.603  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.204  -0.101  -0.286  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.912  -1.113  -0.836  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.335  -2.054  -1.707  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.275  -1.233  -0.508  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.973  -2.288  -1.054  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.212   0.227  -0.574  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.912  -0.438  -1.660  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.087  -1.305  -1.308  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.446  -1.327   0.130  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.277   0.028   0.829  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.259   1.024   0.313  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.665  -0.251   2.286  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.855   0.360   0.754  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.448   1.733   1.177  1.00  0.00           C  
HETATM   21  O3  UNL     1      -1.783   2.450  -0.040  1.00  0.00           O  
HETATM   22  C19 UNL     1      -1.132   1.707  -0.989  1.00  0.00           C  
HETATM   23  O4  UNL     1      -0.533   2.012  -2.063  1.00  0.00           O  
HETATM   24  C20 UNL     1       0.055   1.896   1.254  1.00  0.00           C  
HETATM   25  O5  UNL     1       0.408   3.119   0.636  1.00  0.00           O  
HETATM   26  H1  UNL     1       4.567  -0.613   2.568  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.635  -1.666   1.530  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.055   0.018   1.747  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.495   0.986   0.485  1.00  0.00           H  
HETATM   30  H5  UNL     1       6.234  -0.545  -0.698  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.167   0.671  -1.383  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.759  -1.041  -1.679  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.647   1.324   1.585  1.00  0.00           H  
HETATM   34  H9  UNL     1       0.936  -2.789  -2.018  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.884  -2.530  -0.728  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.408   0.364  -2.336  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.284  -0.929  -2.408  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.033  -1.008  -1.856  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.885  -2.348  -1.627  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.515  -1.619   0.237  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.838  -2.078   0.679  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.141   1.971   0.848  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.268   1.101  -0.794  1.00  0.00           H  
HETATM   44  H19 UNL     1      -5.288   0.663   0.616  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.320  -1.278   2.529  1.00  0.00           H  
HETATM   46  H21 UNL     1      -4.770  -0.168   2.426  1.00  0.00           H  
HETATM   47  H22 UNL     1      -3.118   0.447   2.933  1.00  0.00           H  
HETATM   48  H23 UNL     1      -1.333  -0.339   1.492  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.955   2.152   2.026  1.00  0.00           H  
HETATM   50  H25 UNL     1       0.371   1.995   2.290  1.00  0.00           H  
HETATM   51  H26 UNL     1       1.270   3.039   0.174  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   29
CONECT    3   30   31   32
CONECT    4    5    5   10
CONECT    5    6   33
CONECT    6    7    7   24
CONECT    7    8   12
CONECT    8    9   10   10
CONECT    9   34
CONECT   10   11
CONECT   11   35
CONECT   12   13   19   22
CONECT   13   14   36   37
CONECT   14   15   38   39
CONECT   15   16   40   41
CONECT   16   17   18   19
CONECT   17   42   43   44
CONECT   18   45   46   47
CONECT   19   20   48
CONECT   20   21   24   49
CONECT   21   22
CONECT   22   23   23
CONECT   24   25   50
CONECT   25   51
END

HMDB0035812
     RDKit          3D
Epirosmanol
 51 54  0  0  0  0  0  0  0  0999 V2000
    5.1432   -0.6205    1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -0.2771    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1237   -0.3970   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -0.3707    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388    0.6352    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062    0.8012    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039   -0.1006   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -1.1126   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354   -2.0537   -1.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -1.2335   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728   -2.2879   -1.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120    0.2274   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123   -0.4380   -1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -1.3046   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455   -1.3272    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767    0.0285    0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589    1.0242    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -0.2508    2.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545    0.3601    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478    1.7326    1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    2.4504   -0.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    1.7073   -0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331    2.0115   -2.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    1.8961    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    3.1187    0.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -0.6130    2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347   -1.6658    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    0.0181    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945    0.9862    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339   -0.5454   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667    0.6709   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592   -1.0406   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    1.3245    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -2.7888   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843   -2.5299   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076    0.3640   -2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836   -0.9291   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -1.0076   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847   -2.3483   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150   -1.6186    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380   -2.0780    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    1.9705    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    1.1011   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880    0.6628    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -1.2783    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7699   -0.1682    2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179    0.4474    2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -0.3385    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549    2.1520    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    1.9947    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    3.0389    0.1740 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 20 24  1  0
 24 25  1  0
 10  4  1  0
 19 12  1  0
 24  6  1  0
 22 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  9 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 24 50  1  0
 25 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₅

Average Molecular Weight

346.4174

Monoisotopic Molecular Weight

346.178023942

IUPAC Name

3,4,8-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one

Traditional Name

3,4,8-trihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one

CAS Registry Number

93380-12-2

SMILES

CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1C(OC3=O)C2O

InChI Identifier

InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3

InChI Key

LCAZOMIGFDQMNC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035812)
Cell membrane (HMDB: HMDB0035812)

Cellular substructure

Extracellular (HMDB: HMDB0035812)
Membrane (HMDB: HMDB0035812)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035812)

Source

Endogenous

Endogenous (HMDB: HMDB0035812)

Plant

Plant (HMDB: HMDB0035812)

Animal

Animal (HMDB: HMDB0035812)

Exogenous

Food

Food (HMDB: HMDB0035812)

Herb and spice

Spice

Herb

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035812)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035812)

Cellular process

Cell signaling (HMDB: HMDB0035812)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035812)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035812)

Nutrient

Nutrient (HMDB: HMDB0035812)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035812)

Emulsifier (HMDB: HMDB0035812)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	221 - 225 °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	0.71 g/L	ALOGPS
logP	3.23	ALOGPS
logP	3.58	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.18	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	92.71 m³·mol⁻¹	ChemAxon
Polarizability	36.71 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]+	179.653	31661259
DarkChem	[M-H]-	176.247	31661259
DeepCCS	[M-2H]-	217.175	30932474
DeepCCS	[M+Na]+	192.402	30932474
AllCCS	[M+H]+	181.9	32859911
AllCCS	[M+H-H2O]+	179.1	32859911
AllCCS	[M+NH4]+	184.6	32859911
AllCCS	[M+Na]+	185.3	32859911
AllCCS	[M-H]-	189.5	32859911
AllCCS	[M+Na-2H]-	189.7	32859911
AllCCS	[M+HCOO]-	189.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epirosmanol	CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1C(OC3=O)C2O	3804.9	Standard polar	33892256
Epirosmanol	CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1C(OC3=O)C2O	2864.1	Standard non polar	33892256
Epirosmanol	CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1C(OC3=O)C2O	2916.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Epirosmanol,1TMS,isomer #1	CC(C)C1=CC2=C(C(O[Si](C)(C)C)=C1O)C13CCCC(C)(C)C1C(OC3=O)C2O	2809.1	Semi standard non polar	33892256
Epirosmanol,1TMS,isomer #2	CC(C)C1=CC2=C(C(O)=C1O[Si](C)(C)C)C13CCCC(C)(C)C1C(OC3=O)C2O	2810.4	Semi standard non polar	33892256
Epirosmanol,1TMS,isomer #3	CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1C(OC3=O)C2O[Si](C)(C)C	2739.7	Semi standard non polar	33892256
Epirosmanol,2TMS,isomer #1	CC(C)C1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C13CCCC(C)(C)C1C(OC3=O)C2O	2793.9	Semi standard non polar	33892256
Epirosmanol,2TMS,isomer #2	CC(C)C1=CC2=C(C(O[Si](C)(C)C)=C1O)C13CCCC(C)(C)C1C(OC3=O)C2O[Si](C)(C)C	2759.7	Semi standard non polar	33892256
Epirosmanol,2TMS,isomer #3	CC(C)C1=CC2=C(C(O)=C1O[Si](C)(C)C)C13CCCC(C)(C)C1C(OC3=O)C2O[Si](C)(C)C	2756.8	Semi standard non polar	33892256
Epirosmanol,3TMS,isomer #1	CC(C)C1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C13CCCC(C)(C)C1C(OC3=O)C2O[Si](C)(C)C	2763.0	Semi standard non polar	33892256
Epirosmanol,1TBDMS,isomer #1	CC(C)C1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O)C13CCCC(C)(C)C1C(OC3=O)C2O	3059.1	Semi standard non polar	33892256
Epirosmanol,1TBDMS,isomer #2	CC(C)C1=CC2=C(C(O)=C1O[Si](C)(C)C(C)(C)C)C13CCCC(C)(C)C1C(OC3=O)C2O	3054.1	Semi standard non polar	33892256
Epirosmanol,1TBDMS,isomer #3	CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1C(OC3=O)C2O[Si](C)(C)C(C)(C)C	2982.0	Semi standard non polar	33892256
Epirosmanol,2TBDMS,isomer #1	CC(C)C1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)C13CCCC(C)(C)C1C(OC3=O)C2O	3227.8	Semi standard non polar	33892256
Epirosmanol,2TBDMS,isomer #2	CC(C)C1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O)C13CCCC(C)(C)C1C(OC3=O)C2O[Si](C)(C)C(C)(C)C	3237.8	Semi standard non polar	33892256
Epirosmanol,2TBDMS,isomer #3	CC(C)C1=CC2=C(C(O)=C1O[Si](C)(C)C(C)(C)C)C13CCCC(C)(C)C1C(OC3=O)C2O[Si](C)(C)C(C)(C)C	3245.4	Semi standard non polar	33892256
Epirosmanol,3TBDMS,isomer #1	CC(C)C1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)C13CCCC(C)(C)C1C(OC3=O)C2O[Si](C)(C)C(C)(C)C	3412.5	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 - Epirosmanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ge9-2109000000-9d93dccd8ed743137d57	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epirosmanol GC-MS (3 TMS) - 70eV, Positive	splash10-0fxt-2000390000-498f9fca21840b17028c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epirosmanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epirosmanol 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 - Epirosmanol 10V, Positive-QTOF	splash10-0002-0009000000-905a732cb2d82347cdb2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epirosmanol 20V, Positive-QTOF	splash10-0ktb-1229000000-b8e22561e1a73e0239ff	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epirosmanol 40V, Positive-QTOF	splash10-060r-9665000000-54ec222ff6eb3f978056	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epirosmanol 10V, Negative-QTOF	splash10-0002-0009000000-677a82e821e0052e35d9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epirosmanol 20V, Negative-QTOF	splash10-0002-0009000000-7c88f112edd15629a635	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epirosmanol 40V, Negative-QTOF	splash10-0q2d-0694000000-3230629662f4e7a284ab	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epirosmanol 10V, Negative-QTOF	splash10-0002-0009000000-832de73587d391ac4226	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epirosmanol 20V, Negative-QTOF	splash10-0002-0009000000-7fd36dd751a1f109b0ef	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epirosmanol 40V, Negative-QTOF	splash10-014i-2592000000-1717072eb6877429afcb	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epirosmanol 10V, Positive-QTOF	splash10-0002-0009000000-04a8446e8df9492a0080	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epirosmanol 20V, Positive-QTOF	splash10-0002-0109000000-313f339b0098e27e3fdd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epirosmanol 40V, Positive-QTOF	splash10-01bi-2961000000-86ecd9e9fb577e080fb5	2021-09-25	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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9884612

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 Epirosmanol (HMDB0035812)

MOL for HMDB0035812 (Epirosmanol)

3D MOL for HMDB0035812 (Epirosmanol)

3D SDF for HMDB0035812 (Epirosmanol)

3D-SDF for HMDB0035812 (Epirosmanol)

PDB for HMDB0035812 (Epirosmanol)

3D PDB for HMDB0035812 (Epirosmanol)

SMILES for HMDB0035812 (Epirosmanol)

INCHI for HMDB0035812 (Epirosmanol)

Structure for HMDB0035812 (Epirosmanol)

3D Structure for HMDB0035812 (Epirosmanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra