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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:17:48 UTC

Update Date

2022-03-07 02:55:36 UTC

HMDB ID

HMDB0038018

Secondary Accession Numbers

HMDB38018

Metabolite Identification

Common Name

Cryptomeridiol 11-rhamnoside

Description

Cryptomeridiol 11-rhamnoside belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Based on a literature review a small amount of articles have been published on Cryptomeridiol 11-rhamnoside.

Structure

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


  Mrv0541 05061310102D          

 27 29  0  0  0  0            999 V2000
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.3020    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
    2.6737   -1.0445    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
    4.2868    0.8250    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
    1.4289    0.0000    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 12  1  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 13  1  0  0  0  0
 20  4  1  0  0  0  0
 20  8  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 21  5  1  0  0  0  0
 21  9  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 21  1  0  0  0  0
 26 12  1  0  0  0  0
 26 18  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
M  END

HMDB0038018
     RDKit          3D
Cryptomeridiol 11-rhamnoside
 65 67  0  0  0  0  0  0  0  0999 V2000
    5.8310    0.3268   -1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870    0.6089   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729   -0.5615   -0.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   -0.4262   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   -1.5555   -0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804   -2.0027   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -1.9045   -2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -3.5702   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -1.5457   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -2.1841   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183   -2.1323    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -0.7466    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -0.9356    2.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595   -0.2246   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    1.2172    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2821    1.9920   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006    1.6074    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613    2.4490    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673    1.9543    2.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740    0.1497    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -0.0848   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496    0.2254    1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991    0.2248    2.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192    1.6581    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    2.2927    0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3963    1.6695    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733    2.9485   -0.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749   -0.6619   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051    0.2892   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1895    1.0773   -2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    1.0478   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292    0.3506   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -2.4061   -2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -2.4734   -2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -0.8665   -2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604   -3.9121   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756   -4.0596   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -3.7909    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489   -1.8814    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -3.2154   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -1.6029   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638   -2.8151    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218   -2.5819   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1269   -1.9523    2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315   -0.2160    2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -0.8108    2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757   -0.8066    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242   -0.4186   -1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903    1.5036   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242    1.4817    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270    3.0563   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544    1.7193   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932    3.5172    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439    2.1742    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391    2.4193   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076    2.8372    2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -0.0434    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    0.1779   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    0.5514    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809   -0.2187    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    1.1082    2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099    2.1678    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257    3.2230    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    1.5640    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    3.0180   -1.2182 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  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
  4 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  2  1  0
 21  9  1  0
 20 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  4 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
M  END


  Mrv0541 05061310102D          

 27 29  0  0  0  0            999 V2000
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.3020    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
    2.6737   -1.0445    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
    4.2868    0.8250    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
    1.4289    0.0000    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 12  1  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 13  1  0  0  0  0
 20  4  1  0  0  0  0
 20  8  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 21  5  1  0  0  0  0
 21  9  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 21  1  0  0  0  0
 26 12  1  0  0  0  0
 26 18  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038018

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O)C3C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H38O6/c1-12-15(22)16(23)17(24)18(26-12)27-19(2,3)13-7-10-20(4)8-6-9-21(5,25)14(20)11-13/h12-18,22-25H,6-11H2,1-5H3

> <INCHI_KEY>
HUSBLOAZNQURFJ-UHFFFAOYSA-N

> <FORMULA>
C21H38O6

> <MOLECULAR_WEIGHT>
386.5228

> <EXACT_MASS>
386.266838948

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
43.00789514491561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[2-(8-hydroxy-4a,8-dimethyl-decahydronaphthalen-2-yl)propan-2-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.840240824999998

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.272394201728233

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.22396787893495

> <JCHEM_PKA_STRONGEST_BASIC>
-0.48999604710426803

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
101.13569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(8-hydroxy-4a,8-dimethyl-octahydronaphthalen-2-yl)propan-2-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038018
     RDKit          3D
Cryptomeridiol 11-rhamnoside
 65 67  0  0  0  0  0  0  0  0999 V2000
    5.8310    0.3268   -1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870    0.6089   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729   -0.5615   -0.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   -0.4262   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   -1.5555   -0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804   -2.0027   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -1.9045   -2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -3.5702   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -1.5457   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -2.1841   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183   -2.1323    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -0.7466    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -0.9356    2.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595   -0.2246   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    1.2172    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2821    1.9920   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006    1.6074    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613    2.4490    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673    1.9543    2.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740    0.1497    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -0.0848   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496    0.2254    1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991    0.2248    2.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192    1.6581    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    2.2927    0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3963    1.6695    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733    2.9485   -0.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749   -0.6619   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051    0.2892   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1895    1.0773   -2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    1.0478   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292    0.3506   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -2.4061   -2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -2.4734   -2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -0.8665   -2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604   -3.9121   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756   -4.0596   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -3.7909    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489   -1.8814    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -3.2154   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -1.6029   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638   -2.8151    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218   -2.5819   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1269   -1.9523    2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315   -0.2160    2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -0.8108    2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757   -0.8066    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242   -0.4186   -1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903    1.5036   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242    1.4817    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270    3.0563   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544    1.7193   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932    3.5172    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439    2.1742    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391    2.4193   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076    2.8372    2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -0.0434    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    0.1779   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    0.5514    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809   -0.2187    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    1.1082    2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099    2.1678    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257    3.2230    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    1.5640    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    3.0180   -1.2182 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  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
  4 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  2  1  0
 21  9  1  0
 20 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  4 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  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       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.566  -2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.106   0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.991  -1.950   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.337  -6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.011  -1.950   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   19                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   21                                                            
CONECT    6    8    9                                                       
CONECT    7   10   13                                                       
CONECT    8    6   20                                                       
CONECT    9    6   21                                                       
CONECT   10    7   20                                                       
CONECT   11   13   14                                                       
CONECT   12    1   15   26                                                  
CONECT   13    7   11   19                                                  
CONECT   14   11   20   21                                                  
CONECT   15   12   16   22                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   26   27                                                  
CONECT   19    2    3   13   27                                             
CONECT   20    4    8   10   14                                             
CONECT   21    5    9   14   25                                             
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   21                                                            
CONECT   26   12   18                                                       
CONECT   27   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0038018
HETATM    1  C1  UNL     1       5.831   0.327  -1.458  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.387   0.609  -1.021  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.773  -0.561  -0.758  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.530  -0.426  -0.082  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.877  -1.556  -0.055  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.780  -2.003  -0.589  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.684  -1.904  -2.112  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.726  -3.570  -0.375  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.491  -1.546  -0.004  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.702  -2.184  -0.713  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.818  -2.132   0.276  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.136  -0.747   0.763  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.740  -0.936   2.165  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.259  -0.225  -0.101  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.570   1.217   0.106  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.282   1.992  -0.210  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.301   1.607   0.860  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.061   2.449   0.693  1.00  0.00           C  
HETATM   19  O3  UNL     1      -2.867   1.954   2.086  1.00  0.00           O  
HETATM   20  C17 UNL     1      -1.974   0.150   0.897  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.835  -0.085  -0.092  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.850   0.225   1.269  1.00  0.00           C  
HETATM   23  O4  UNL     1       1.799   0.225   2.134  1.00  0.00           O  
HETATM   24  C20 UNL     1       3.219   1.658   0.945  1.00  0.00           C  
HETATM   25  O5  UNL     1       2.145   2.293   0.329  1.00  0.00           O  
HETATM   26  C21 UNL     1       4.396   1.670   0.008  1.00  0.00           C  
HETATM   27  O6  UNL     1       4.473   2.949  -0.577  1.00  0.00           O  
HETATM   28  H1  UNL     1       5.875  -0.662  -1.961  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.505   0.289  -0.579  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.190   1.077  -2.186  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.906   1.048  -1.947  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.029   0.351  -0.685  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.528  -2.406  -2.611  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.230  -2.473  -2.389  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.514  -0.866  -2.448  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.760  -3.912  -0.145  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.276  -4.060  -1.226  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.126  -3.791   0.527  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.549  -1.881   1.057  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.541  -3.215  -1.002  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.987  -1.603  -1.613  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.564  -2.815   1.119  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.722  -2.582  -0.207  1.00  0.00           H  
HETATM   44  H17 UNL     1      -4.127  -1.952   2.304  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.532  -0.216   2.372  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.907  -0.811   2.915  1.00  0.00           H  
HETATM   47  H20 UNL     1      -5.176  -0.807   0.211  1.00  0.00           H  
HETATM   48  H21 UNL     1      -4.124  -0.419  -1.165  1.00  0.00           H  
HETATM   49  H22 UNL     1      -5.390   1.504  -0.546  1.00  0.00           H  
HETATM   50  H23 UNL     1      -4.824   1.482   1.150  1.00  0.00           H  
HETATM   51  H24 UNL     1      -3.527   3.056  -0.091  1.00  0.00           H  
HETATM   52  H25 UNL     1      -2.954   1.719  -1.231  1.00  0.00           H  
HETATM   53  H26 UNL     1      -1.393   3.517   0.843  1.00  0.00           H  
HETATM   54  H27 UNL     1      -0.344   2.174   1.490  1.00  0.00           H  
HETATM   55  H28 UNL     1      -0.639   2.419  -0.323  1.00  0.00           H  
HETATM   56  H29 UNL     1      -3.308   2.837   2.047  1.00  0.00           H  
HETATM   57  H30 UNL     1      -1.506  -0.043   1.908  1.00  0.00           H  
HETATM   58  H31 UNL     1      -1.255   0.178  -1.099  1.00  0.00           H  
HETATM   59  H32 UNL     1      -0.020   0.551   0.211  1.00  0.00           H  
HETATM   60  H33 UNL     1       3.781  -0.219   1.694  1.00  0.00           H  
HETATM   61  H34 UNL     1       1.740   1.108   2.607  1.00  0.00           H  
HETATM   62  H35 UNL     1       3.410   2.168   1.888  1.00  0.00           H  
HETATM   63  H36 UNL     1       2.026   3.223   0.640  1.00  0.00           H  
HETATM   64  H37 UNL     1       5.314   1.564   0.625  1.00  0.00           H  
HETATM   65  H38 UNL     1       5.206   3.018  -1.218  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   26   31
CONECT    3    4
CONECT    4    5   22   32
CONECT    5    6
CONECT    6    7    8    9
CONECT    7   33   34   35
CONECT    8   36   37   38
CONECT    9   10   21   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   14   20
CONECT   13   44   45   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18   19   20
CONECT   18   53   54   55
CONECT   19   56
CONECT   20   21   57
CONECT   21   58   59
CONECT   22   23   24   60
CONECT   23   61
CONECT   24   25   26   62
CONECT   25   63
CONECT   26   27   64
CONECT   27   65
END

HMDB0038018
     RDKit          3D
Cryptomeridiol 11-rhamnoside
 65 67  0  0  0  0  0  0  0  0999 V2000
    5.8310    0.3268   -1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870    0.6089   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729   -0.5615   -0.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   -0.4262   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   -1.5555   -0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804   -2.0027   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -1.9045   -2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -3.5702   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -1.5457   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -2.1841   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183   -2.1323    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -0.7466    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -0.9356    2.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595   -0.2246   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    1.2172    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2821    1.9920   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006    1.6074    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613    2.4490    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673    1.9543    2.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740    0.1497    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -0.0848   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496    0.2254    1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991    0.2248    2.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192    1.6581    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    2.2927    0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3963    1.6695    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733    2.9485   -0.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749   -0.6619   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051    0.2892   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1895    1.0773   -2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    1.0478   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292    0.3506   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -2.4061   -2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -2.4734   -2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -0.8665   -2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604   -3.9121   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756   -4.0596   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -3.7909    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489   -1.8814    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -3.2154   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -1.6029   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638   -2.8151    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218   -2.5819   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1269   -1.9523    2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315   -0.2160    2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -0.8108    2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757   -0.8066    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242   -0.4186   -1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903    1.5036   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242    1.4817    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270    3.0563   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544    1.7193   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932    3.5172    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439    2.1742    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391    2.4193   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076    2.8372    2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -0.0434    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    0.1779   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    0.5514    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809   -0.2187    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    1.1082    2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099    2.1678    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257    3.2230    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    1.5640    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    3.0180   -1.2182 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
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  4 22  1  0
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  1 28  1  0
  1 29  1  0
  1 30  1  0
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  4 32  1  0
  7 33  1  0
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 26 64  1  0
 27 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₈O₆

Average Molecular Weight

386.5228

Monoisotopic Molecular Weight

386.266838948

IUPAC Name

2-{[2-(8-hydroxy-4a,8-dimethyl-decahydronaphthalen-2-yl)propan-2-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

2-{[2-(8-hydroxy-4a,8-dimethyl-octahydronaphthalen-2-yl)propan-2-yl]oxy}-6-methyloxane-3,4,5-triol

CAS Registry Number

349112-30-7

SMILES

CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O)C3C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H38O6/c1-12-15(22)16(23)17(24)18(26-12)27-19(2,3)13-7-10-20(4)8-6-9-21(5,25)14(20)11-13/h12-18,22-25H,6-11H2,1-5H3

InChI Key

HUSBLOAZNQURFJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids

Alternative Parents

Substituents

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	189 - 190 °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	0.51 g/L	ALOGPS
logP	1.98	ALOGPS
logP	1.84	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	-0.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	101.14 m³·mol⁻¹	ChemAxon
Polarizability	43.01 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	189.766	31661259
DarkChem	[M-H]-	185.713	31661259
DeepCCS	[M+H]+	195.807	30932474
DeepCCS	[M-H]-	193.264	30932474
DeepCCS	[M-2H]-	227.835	30932474
DeepCCS	[M+Na]+	203.549	30932474
AllCCS	[M+H]+	198.5	32859911
AllCCS	[M+H-H2O]+	196.2	32859911
AllCCS	[M+NH4]+	200.7	32859911
AllCCS	[M+Na]+	201.3	32859911
AllCCS	[M-H]-	193.7	32859911
AllCCS	[M+Na-2H]-	194.8	32859911
AllCCS	[M+HCOO]-	196.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cryptomeridiol 11-rhamnoside	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O)C3C2)C(O)C(O)C1O	2352.3	Standard polar	33892256
Cryptomeridiol 11-rhamnoside	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O)C3C2)C(O)C(O)C1O	2772.2	Standard non polar	33892256
Cryptomeridiol 11-rhamnoside	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O)C3C2)C(O)C(O)C1O	2903.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cryptomeridiol 11-rhamnoside,1TMS,isomer #1	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O[Si](C)(C)C)C3C2)C(O)C(O)C1O	2932.6	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,1TMS,isomer #2	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O)C3C2)C(O[Si](C)(C)C)C(O)C1O	2930.9	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,1TMS,isomer #3	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O)C3C2)C(O)C(O[Si](C)(C)C)C1O	2945.2	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,1TMS,isomer #4	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O)C3C2)C(O)C(O)C1O[Si](C)(C)C	2968.3	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,2TMS,isomer #1	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O[Si](C)(C)C)C3C2)C(O[Si](C)(C)C)C(O)C1O	2884.6	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,2TMS,isomer #2	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O[Si](C)(C)C)C3C2)C(O)C(O[Si](C)(C)C)C1O	2896.6	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,2TMS,isomer #3	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O[Si](C)(C)C)C3C2)C(O)C(O)C1O[Si](C)(C)C	2915.2	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,2TMS,isomer #4	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O)C3C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2940.7	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,2TMS,isomer #5	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O)C3C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2935.8	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,2TMS,isomer #6	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O)C3C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2963.1	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,3TMS,isomer #1	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O[Si](C)(C)C)C3C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2911.6	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,3TMS,isomer #2	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O[Si](C)(C)C)C3C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2905.8	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,3TMS,isomer #3	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O[Si](C)(C)C)C3C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2918.0	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,3TMS,isomer #4	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O)C3C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2958.2	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,4TMS,isomer #1	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O[Si](C)(C)C)C3C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2927.4	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,1TBDMS,isomer #1	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O[Si](C)(C)C(C)(C)C)C3C2)C(O)C(O)C1O	3169.9	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,1TBDMS,isomer #2	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O)C3C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3170.5	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,1TBDMS,isomer #3	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O)C3C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3179.2	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,1TBDMS,isomer #4	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O)C3C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3209.2	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,2TBDMS,isomer #1	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O[Si](C)(C)C(C)(C)C)C3C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3345.9	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,2TBDMS,isomer #2	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O[Si](C)(C)C(C)(C)C)C3C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3347.9	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,2TBDMS,isomer #3	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O[Si](C)(C)C(C)(C)C)C3C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3380.6	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,2TBDMS,isomer #4	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O)C3C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3395.3	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,2TBDMS,isomer #5	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O)C3C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3394.5	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,2TBDMS,isomer #6	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O)C3C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3410.9	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,3TBDMS,isomer #1	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O[Si](C)(C)C(C)(C)C)C3C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3584.5	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,3TBDMS,isomer #2	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O[Si](C)(C)C(C)(C)C)C3C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3579.3	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,3TBDMS,isomer #3	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O[Si](C)(C)C(C)(C)C)C3C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3595.7	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,3TBDMS,isomer #4	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O)C3C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3648.9	Semi standard non polar	33892256
Cryptomeridiol 11-rhamnoside,4TBDMS,isomer #1	CC1OC(OC(C)(C)C2CCC3(C)CCCC(C)(O[Si](C)(C)C(C)(C)C)C3C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3800.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cryptomeridiol 11-rhamnoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0601-5539000000-950ac3beb7ea9e87eb7d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cryptomeridiol 11-rhamnoside GC-MS (4 TMS) - 70eV, Positive	splash10-08fr-2132119000-a86cdbe11cb534ec61ac	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cryptomeridiol 11-rhamnoside 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 - Cryptomeridiol 11-rhamnoside 10V, Positive-QTOF	splash10-00y3-0196000000-5a4af5c375bcf7fd5f27	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptomeridiol 11-rhamnoside 20V, Positive-QTOF	splash10-00di-0490000000-711837e2128316b5c49e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptomeridiol 11-rhamnoside 40V, Positive-QTOF	splash10-0fk9-2950000000-1810983a8271a30966eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptomeridiol 11-rhamnoside 10V, Negative-QTOF	splash10-000i-1198000000-8ca1b15c19ad5ac3fde2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptomeridiol 11-rhamnoside 20V, Negative-QTOF	splash10-0079-1191000000-a0b94894d292b75cd6f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptomeridiol 11-rhamnoside 40V, Negative-QTOF	splash10-00dr-3290000000-c711c29d31fe105ba9c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptomeridiol 11-rhamnoside 10V, Negative-QTOF	splash10-000i-0009000000-6b4039166852fe1844dd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptomeridiol 11-rhamnoside 20V, Negative-QTOF	splash10-052o-9027000000-c91433d263caf00d9fe3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptomeridiol 11-rhamnoside 40V, Negative-QTOF	splash10-052f-9040000000-22e7f39ccff21929ce8a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptomeridiol 11-rhamnoside 10V, Positive-QTOF	splash10-01bi-0379000000-657a2aaf34f3dd75209e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptomeridiol 11-rhamnoside 20V, Positive-QTOF	splash10-00di-1090000000-ac67190fe958645b43c5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptomeridiol 11-rhamnoside 40V, Positive-QTOF	splash10-000x-9420000000-1faa9b2f4057c0dfac47	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB017226

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73077690

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 Cryptomeridiol 11-rhamnoside (HMDB0038018)

MOL for HMDB0038018 (Cryptomeridiol 11-rhamnoside)

3D MOL for HMDB0038018 (Cryptomeridiol 11-rhamnoside)

3D SDF for HMDB0038018 (Cryptomeridiol 11-rhamnoside)

3D-SDF for HMDB0038018 (Cryptomeridiol 11-rhamnoside)

PDB for HMDB0038018 (Cryptomeridiol 11-rhamnoside)

3D PDB for HMDB0038018 (Cryptomeridiol 11-rhamnoside)

SMILES for HMDB0038018 (Cryptomeridiol 11-rhamnoside)

INCHI for HMDB0038018 (Cryptomeridiol 11-rhamnoside)

Structure for HMDB0038018 (Cryptomeridiol 11-rhamnoside)

3D Structure for HMDB0038018 (Cryptomeridiol 11-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra