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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:11 UTC

Update Date

2022-03-07 02:52:27 UTC

HMDB ID

HMDB0030162

Secondary Accession Numbers

HMDB30162

Metabolite Identification

Common Name

Nevskin

Description

Nevskin belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Nevskin has been detected, but not quantified in, green vegetables and herbs and spices. This could make nevskin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Nevskin.

Structure

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


  Mrv0541 05061305022D          

 29 32  0  0  0  0            999 V2000
    3.0421   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    0.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17 13  1  0  0  0  0
 17 15  2  0  0  0  0
 18  9  1  0  0  0  0
 19 14  1  0  0  0  0
 20 10  1  0  0  0  0
 21  8  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23  3  1  0  0  0  0
 23 11  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24  4  1  0  0  0  0
 24 12  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  2  0  0  0  0
 27 24  1  0  0  0  0
 28 14  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 29 21  1  0  0  0  0
M  END

HMDB0030162
     RDKit          3D
Nevskin
 61 64  0  0  0  0  0  0  0  0999 V2000
    0.9246    2.5557    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    1.7271    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    1.3148    1.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902    2.6915    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462    2.0644   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    0.5873    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350   -0.0323    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116    0.7321    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7491    0.0630   -1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -1.4362    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1301   -2.1272    0.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -2.1866   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266   -1.5371   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056   -0.1122   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -0.2480   -2.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    0.6199   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709   -0.2682   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    0.4301   -0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -0.1585   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.5051    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639   -2.0867    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047   -1.3266    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0254   -1.9318    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1748   -1.1775    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0162    0.1657    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0925    0.8480   -0.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8423    0.7078   -0.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    0.0259   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856    0.5753   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    2.5541   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158    2.2696    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    3.6402    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530    0.3706    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319    3.2699    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    3.4405   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943    2.4837    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884    2.2701   -1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876    0.5355    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4250    1.5756    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362    1.0637    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7304    0.0311    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8502   -0.0728   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090   -0.6959   -1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745    1.1109   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472   -1.3292    1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4189   -2.4444    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367   -2.4725   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524   -3.1694    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557   -2.1395   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734   -1.5331    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291    0.5516   -2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193   -1.2729   -2.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088   -0.1280   -2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686    1.1677   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585   -1.0862   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -0.7888    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914   -2.0551    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959   -3.1368    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0546   -2.9853    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1541   -1.6303    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341    1.6310   -0.4536 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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 16  2  1  0
 29 19  1  0
 14  6  1  0
 28 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 24 60  1  0
 29 61  1  0
M  END


  Mrv0541 05061305022D          

 29 32  0  0  0  0            999 V2000
    3.0421   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    0.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17 13  1  0  0  0  0
 17 15  2  0  0  0  0
 18  9  1  0  0  0  0
 19 14  1  0  0  0  0
 20 10  1  0  0  0  0
 21  8  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23  3  1  0  0  0  0
 23 11  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24  4  1  0  0  0  0
 24 12  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  2  0  0  0  0
 27 24  1  0  0  0  0
 28 14  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 29 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030162

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(O)CCC2C(C)(C)C(O)CCC2(C)C1COC1=CC2=C(C=CC(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O5/c1-22(2)18-9-12-24(4,27)19(23(18,3)11-10-20(22)25)14-28-16-7-5-15-6-8-21(26)29-17(15)13-16/h5-8,13,18-20,25,27H,9-12,14H2,1-4H3

> <INCHI_KEY>
WNANPKYNOALKIV-UHFFFAOYSA-N

> <FORMULA>
C24H32O5

> <MOLECULAR_WEIGHT>
400.5079

> <EXACT_MASS>
400.224974134

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.239905599082775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(2,6-dihydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.331138375666667

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489431440997276

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.699053596232957

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8350805404587193

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
111.47699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(2,6-dihydroxy-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030162
     RDKit          3D
Nevskin
 61 64  0  0  0  0  0  0  0  0999 V2000
    0.9246    2.5557    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    1.7271    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    1.3148    1.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902    2.6915    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462    2.0644   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    0.5873    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350   -0.0323    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116    0.7321    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7491    0.0630   -1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -1.4362    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1301   -2.1272    0.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -2.1866   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266   -1.5371   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056   -0.1122   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -0.2480   -2.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    0.6199   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709   -0.2682   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    0.4301   -0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -0.1585   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.5051    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639   -2.0867    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047   -1.3266    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0254   -1.9318    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1748   -1.1775    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0162    0.1657    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0925    0.8480   -0.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8423    0.7078   -0.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    0.0259   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856    0.5753   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    2.5541   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158    2.2696    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    3.6402    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530    0.3706    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319    3.2699    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    3.4405   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943    2.4837    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884    2.2701   -1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876    0.5355    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4250    1.5756    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362    1.0637    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7304    0.0311    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8502   -0.0728   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090   -0.6959   -1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745    1.1109   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472   -1.3292    1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4189   -2.4444    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367   -2.4725   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524   -3.1694    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557   -2.1395   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734   -1.5331    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291    0.5516   -2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193   -1.2729   -2.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088   -0.1280   -2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686    1.1677   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585   -1.0862   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -0.7888    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914   -2.0551    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959   -3.1368    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0546   -2.9853    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1541   -1.6303    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341    1.6310   -0.4536 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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 16  2  1  0
 29 19  1  0
 14  6  1  0
 28 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 24 60  1  0
 29 61  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.679  -1.950   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.658  -1.950   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.141   2.987   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.151   1.273   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5    7   15                                                       
CONECT    6    8   15                                                       
CONECT    7    5   16                                                       
CONECT    8    6   21                                                       
CONECT    9   12   18                                                       
CONECT   10   11   20                                                       
CONECT   11   10   23                                                       
CONECT   12    9   24                                                       
CONECT   13   16   17                                                       
CONECT   14   19   28                                                       
CONECT   15    5    6   17                                                  
CONECT   16    7   13   28                                                  
CONECT   17   13   15   29                                                  
CONECT   18    9   22   23                                                  
CONECT   19   14   23   24                                                  
CONECT   20   10   22   25                                                  
CONECT   21    8   26   29                                                  
CONECT   22    1    2   18   20                                             
CONECT   23    3   11   18   19                                             
CONECT   24    4   12   19   27                                             
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27   24                                                            
CONECT   28   14   16                                                       
CONECT   29   17   21                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0030162
HETATM    1  C1  UNL     1       0.925   2.556   0.326  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.355   1.727   0.558  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.287   1.315   1.864  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.490   2.692   0.297  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.746   2.064  -0.194  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.689   0.587   0.115  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.035  -0.032   0.052  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.912   0.732   1.064  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.749   0.063  -1.250  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.948  -1.436   0.593  1.00  0.00           C  
HETATM   11  O2  UNL     1      -5.130  -2.127   0.506  1.00  0.00           O  
HETATM   12  C10 UNL     1      -2.868  -2.187  -0.102  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.527  -1.537  -0.090  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.606  -0.112  -0.635  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.883  -0.248  -2.117  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.310   0.620  -0.466  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.871  -0.268  -0.235  1.00  0.00           C  
HETATM   18  O3  UNL     1       2.100   0.430  -0.319  1.00  0.00           O  
HETATM   19  C16 UNL     1       3.323  -0.159  -0.146  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.404  -1.505   0.127  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.664  -2.087   0.301  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.805  -1.327   0.201  1.00  0.00           C  
HETATM   23  C20 UNL     1       7.025  -1.932   0.377  1.00  0.00           C  
HETATM   24  C21 UNL     1       8.175  -1.178   0.278  1.00  0.00           C  
HETATM   25  C22 UNL     1       8.016   0.166   0.002  1.00  0.00           C  
HETATM   26  O4  UNL     1       9.093   0.848  -0.086  1.00  0.00           O  
HETATM   27  O5  UNL     1       6.842   0.708  -0.160  1.00  0.00           O  
HETATM   28  C23 UNL     1       5.739   0.026  -0.073  1.00  0.00           C  
HETATM   29  C24 UNL     1       4.486   0.575  -0.240  1.00  0.00           C  
HETATM   30  H1  UNL     1       1.237   2.554  -0.717  1.00  0.00           H  
HETATM   31  H2  UNL     1       1.716   2.270   1.049  1.00  0.00           H  
HETATM   32  H3  UNL     1       0.712   3.640   0.568  1.00  0.00           H  
HETATM   33  H4  UNL     1      -0.153   0.371   2.032  1.00  0.00           H  
HETATM   34  H5  UNL     1      -1.632   3.270   1.248  1.00  0.00           H  
HETATM   35  H6  UNL     1      -1.172   3.441  -0.456  1.00  0.00           H  
HETATM   36  H7  UNL     1      -3.594   2.484   0.414  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.988   2.270  -1.249  1.00  0.00           H  
HETATM   38  H9  UNL     1      -2.388   0.535   1.206  1.00  0.00           H  
HETATM   39  H10 UNL     1      -5.425   1.576   0.523  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.336   1.064   1.928  1.00  0.00           H  
HETATM   41  H12 UNL     1      -5.730   0.031   1.360  1.00  0.00           H  
HETATM   42  H13 UNL     1      -5.850  -0.073  -1.024  1.00  0.00           H  
HETATM   43  H14 UNL     1      -4.509  -0.696  -1.990  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.675   1.111  -1.606  1.00  0.00           H  
HETATM   45  H16 UNL     1      -3.647  -1.329   1.677  1.00  0.00           H  
HETATM   46  H17 UNL     1      -5.419  -2.444   1.396  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.237  -2.472  -1.105  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.752  -3.169   0.444  1.00  0.00           H  
HETATM   49  H20 UNL     1      -0.856  -2.140  -0.738  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.173  -1.533   0.973  1.00  0.00           H  
HETATM   51  H22 UNL     1      -2.529   0.552  -2.514  1.00  0.00           H  
HETATM   52  H23 UNL     1      -2.219  -1.273  -2.397  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.909  -0.128  -2.683  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.069   1.168  -1.433  1.00  0.00           H  
HETATM   55  H26 UNL     1       0.958  -1.086  -0.982  1.00  0.00           H  
HETATM   56  H27 UNL     1       0.876  -0.789   0.745  1.00  0.00           H  
HETATM   57  H28 UNL     1       2.491  -2.055   0.196  1.00  0.00           H  
HETATM   58  H29 UNL     1       4.696  -3.137   0.513  1.00  0.00           H  
HETATM   59  H30 UNL     1       7.055  -2.985   0.589  1.00  0.00           H  
HETATM   60  H31 UNL     1       9.154  -1.630   0.413  1.00  0.00           H  
HETATM   61  H32 UNL     1       4.434   1.631  -0.454  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   16
CONECT    3   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   14   38
CONECT    7    8    9   10
CONECT    8   39   40   41
CONECT    9   42   43   44
CONECT   10   11   12   45
CONECT   11   46
CONECT   12   13   47   48
CONECT   13   14   49   50
CONECT   14   15   16
CONECT   15   51   52   53
CONECT   16   17   54
CONECT   17   18   55   56
CONECT   18   19
CONECT   19   20   20   29
CONECT   20   21   57
CONECT   21   22   22   58
CONECT   22   23   28
CONECT   23   24   24   59
CONECT   24   25   60
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29   29
CONECT   29   61
END

HMDB0030162
     RDKit          3D
Nevskin
 61 64  0  0  0  0  0  0  0  0999 V2000
    0.9246    2.5557    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    1.7271    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    1.3148    1.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902    2.6915    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462    2.0644   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    0.5873    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350   -0.0323    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116    0.7321    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7491    0.0630   -1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -1.4362    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1301   -2.1272    0.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -2.1866   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266   -1.5371   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056   -0.1122   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -0.2480   -2.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    0.6199   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709   -0.2682   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    0.4301   -0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -0.1585   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.5051    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639   -2.0867    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047   -1.3266    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0254   -1.9318    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1748   -1.1775    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0162    0.1657    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0925    0.8480   -0.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8423    0.7078   -0.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    0.0259   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856    0.5753   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    2.5541   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158    2.2696    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    3.6402    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530    0.3706    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319    3.2699    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    3.4405   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943    2.4837    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884    2.2701   -1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876    0.5355    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4250    1.5756    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362    1.0637    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7304    0.0311    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8502   -0.0728   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090   -0.6959   -1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745    1.1109   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472   -1.3292    1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4189   -2.4444    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367   -2.4725   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524   -3.1694    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557   -2.1395   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734   -1.5331    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291    0.5516   -2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193   -1.2729   -2.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088   -0.1280   -2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686    1.1677   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585   -1.0862   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -0.7888    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914   -2.0551    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959   -3.1368    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0546   -2.9853    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1541   -1.6303    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341    1.6310   -0.4536 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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 16  2  1  0
 29 19  1  0
 14  6  1  0
 28 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 24 60  1  0
 29 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Episamarcandin	HMDB
Samarcandin	MeSH

Chemical Formula

C₂₄H₃₂O₅

Average Molecular Weight

400.5079

Monoisotopic Molecular Weight

400.224974134

IUPAC Name

7-[(2,6-dihydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one

Traditional Name

7-[(2,6-dihydroxy-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one

CAS Registry Number

61490-17-3

SMILES

CC1(O)CCC2C(C)(C)C(O)CCC2(C)C1COC1=CC2=C(C=CC(=O)O2)C=C1

InChI Identifier

InChI=1S/C24H32O5/c1-22(2)18-9-12-24(4,27)19(23(18,3)11-10-20(22)25)14-28-16-7-5-15-6-8-21(26)29-17(15)13-16/h5-8,13,18-20,25,27H,9-12,14H2,1-4H3

InChI Key

WNANPKYNOALKIV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Cyclic alcohol
Heteroaromatic compound
Tertiary alcohol
Lactone
Secondary alcohol
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	193 - 194 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.45 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	3.85	ALOGPS
logP	3.33	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	14.7	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	111.48 m³·mol⁻¹	ChemAxon
Polarizability	44.24 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]+	189.837	31661259
DarkChem	[M-H]-	184.475	31661259
DeepCCS	[M+H]+	198.114	30932474
DeepCCS	[M-H]-	195.756	30932474
DeepCCS	[M-2H]-	229.649	30932474
DeepCCS	[M+Na]+	204.877	30932474
AllCCS	[M+H]+	198.6	32859911
AllCCS	[M+H-H2O]+	196.2	32859911
AllCCS	[M+NH4]+	200.8	32859911
AllCCS	[M+Na]+	201.4	32859911
AllCCS	[M-H]-	198.2	32859911
AllCCS	[M+Na-2H]-	198.8	32859911
AllCCS	[M+HCOO]-	199.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.68 minutes	32390414
Predicted by Siyang on May 30, 2022	15.1602 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.19 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	40.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2613.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	288.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	219.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	181.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	208.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	747.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	681.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	93.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1141.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	524.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1662.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	451.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	433.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	250.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	382.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nevskin	CC1(O)CCC2C(C)(C)C(O)CCC2(C)C1COC1=CC2=C(C=CC(=O)O2)C=C1	3756.8	Standard polar	33892256
Nevskin	CC1(O)CCC2C(C)(C)C(O)CCC2(C)C1COC1=CC2=C(C=CC(=O)O2)C=C1	3346.1	Standard non polar	33892256
Nevskin	CC1(O)CCC2C(C)(C)C(O)CCC2(C)C1COC1=CC2=C(C=CC(=O)O2)C=C1	3743.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nevskin,1TMS,isomer #1	CC1(O[Si](C)(C)C)CCC2C(C)(C)C(O)CCC2(C)C1COC1=CC=C2C=CC(=O)OC2=C1	3599.3	Semi standard non polar	33892256
Nevskin,1TMS,isomer #2	CC1(O)CCC2C(C)(C)C(O[Si](C)(C)C)CCC2(C)C1COC1=CC=C2C=CC(=O)OC2=C1	3591.8	Semi standard non polar	33892256
Nevskin,2TMS,isomer #1	CC1(O[Si](C)(C)C)CCC2C(C)(C)C(O[Si](C)(C)C)CCC2(C)C1COC1=CC=C2C=CC(=O)OC2=C1	3566.3	Semi standard non polar	33892256
Nevskin,1TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CCC2C(C)(C)C(O)CCC2(C)C1COC1=CC=C2C=CC(=O)OC2=C1	3831.8	Semi standard non polar	33892256
Nevskin,1TBDMS,isomer #2	CC1(O)CCC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1COC1=CC=C2C=CC(=O)OC2=C1	3809.1	Semi standard non polar	33892256
Nevskin,2TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CCC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1COC1=CC=C2C=CC(=O)OC2=C1	3973.1	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 - Nevskin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0080-1519000000-7f5523af8e62694c6fa3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nevskin GC-MS (2 TMS) - 70eV, Positive	splash10-0059-1122190000-6bd97591415cd79669f3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nevskin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nevskin , positive-QTOF	splash10-0j4i-0931100000-a78e1b4434483206e99c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nevskin , positive-QTOF	splash10-03di-0920000000-a6fe098c525a70808cdb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nevskin , positive-QTOF	splash10-03di-1920000000-4f8d99a41a16869acf1d	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nevskin 10V, Positive-QTOF	splash10-0f89-0029200000-ad039ee29a0dab2088ad	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nevskin 20V, Positive-QTOF	splash10-00lr-0129100000-d26ea97ba410e541656d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nevskin 40V, Positive-QTOF	splash10-014r-2941000000-b0a8727048a2d6dd299b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nevskin 10V, Positive-QTOF	splash10-0f89-0029200000-ad039ee29a0dab2088ad	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nevskin 20V, Positive-QTOF	splash10-00lr-0129100000-d26ea97ba410e541656d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nevskin 40V, Positive-QTOF	splash10-014r-2941000000-b0a8727048a2d6dd299b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nevskin 10V, Negative-QTOF	splash10-0002-0309000000-b59550d4c87187d9294d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nevskin 20V, Negative-QTOF	splash10-03ea-0409000000-90ac9694baaee8601a78	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nevskin 40V, Negative-QTOF	splash10-014i-1910000000-6ded2c2780cc27459470	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nevskin 10V, Negative-QTOF	splash10-0002-0309000000-b59550d4c87187d9294d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nevskin 20V, Negative-QTOF	splash10-03ea-0409000000-90ac9694baaee8601a78	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nevskin 40V, Negative-QTOF	splash10-014i-1910000000-6ded2c2780cc27459470	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nevskin 10V, Negative-QTOF	splash10-0002-0209000000-73017667a8b677388b15	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nevskin 20V, Negative-QTOF	splash10-03di-0900000000-7b9c2610cc89dcef1667	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nevskin 40V, Negative-QTOF	splash10-02u0-0900000000-2875c95bd9425b97a2d0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nevskin 10V, Positive-QTOF	splash10-0w30-0438900000-35d3fab824b4201b2393	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nevskin 20V, Positive-QTOF	splash10-0hu0-4597200000-f508886b2d12d4d7130c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nevskin 40V, Positive-QTOF	splash10-02ai-4692000000-b9329eaa9545f4eb0af1	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001971

KNApSAcK ID

C00037111

Chemspider ID

433697

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

495442

PDB ID

Not Available

ChEBI ID

175980

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1817531

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Nevskin (HMDB0030162)

MOL for HMDB0030162 (Nevskin)

3D MOL for HMDB0030162 (Nevskin)

3D SDF for HMDB0030162 (Nevskin)

3D-SDF for HMDB0030162 (Nevskin)

PDB for HMDB0030162 (Nevskin)

3D PDB for HMDB0030162 (Nevskin)

SMILES for HMDB0030162 (Nevskin)

INCHI for HMDB0030162 (Nevskin)

Structure for HMDB0030162 (Nevskin)

3D Structure for HMDB0030162 (Nevskin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra