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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:25:05 UTC

Update Date

2022-03-07 02:56:03 UTC

HMDB ID

HMDB0039065

Secondary Accession Numbers

HMDB39065

Metabolite Identification

Common Name

(3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone

Description

(3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone 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) (3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone has been detected, but not quantified in, herbs and spices. This could make (3'alpha,5'alpha,9'XI,10'beta)-O-(3-hydroxy-7-drimen-11-yl)umbelliferone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone.

Structure

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

  Mrv0541 05061310492D          

 28 31  0  0  0  0            999 V2000
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    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
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    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
   -2.1434   11.1375    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
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    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
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    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    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    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
   -2.8579   10.7250    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
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 12 11  1  0  0  0  0
 15  1  1  0  0  0  0
 15  5  2  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  2  0  0  0  0
 20  9  1  0  0  0  0
 21 11  1  0  0  0  0
 22 10  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24  4  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  2  0  0  0  0
 27 14  1  0  0  0  0
 27 17  1  0  0  0  0
 28 19  1  0  0  0  0
 28 22  1  0  0  0  0
M  END

HMDB0039065
     RDKit          3D
(3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone
 58 61  0  0  0  0  0  0  0  0999 V2000
    0.3957   -1.0457   -3.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -0.6940   -2.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536   -0.0054   -2.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211    0.3886   -1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734    0.4033   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3672    0.9634    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714    2.4612    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7984    0.8935    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396    0.3851    2.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721    1.0174    2.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603   -1.0868    2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   -1.2872    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948   -0.9668    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -2.0458   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -1.1884   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -0.5087    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -0.7647   -0.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -0.2639   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    0.5162    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263    1.0038    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4788    0.7233    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6937    1.2170    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8165    0.9185    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6494    0.1301   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6713   -0.1564   -1.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4621   -0.3107   -1.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714   -0.0533   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325   -0.5412   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596   -2.0131   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -1.1046   -4.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -0.2257   -2.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275    0.2900   -3.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370    1.4185   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854   -0.3751   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942    1.0833   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043    2.8808   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9406    2.9639    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928    2.5121    1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4173    1.7371    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3193   -0.0321    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971    0.9543   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101    0.5563    2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    0.7193    3.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360   -1.7255    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042   -1.3434    3.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154   -0.6039    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841   -2.3491    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513   -2.9849   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -1.8429   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326   -2.2222   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -2.2994   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    0.5496    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020   -1.0082    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536    0.7754    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336    1.6203    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7711    1.8395    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7918    1.2816    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875   -1.1543   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 15  2  1  0
 28 18  1  0
 13  5  1  0
 27 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 19 54  1  0
 20 55  1  0
 22 56  1  0
 23 57  1  0
 28 58  1  0
M  END

  Mrv0541 05061310492D          

 28 31  0  0  0  0            999 V2000
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    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
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    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
   -2.1434   11.1375    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
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    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
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    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    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    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
   -2.8579   10.7250    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
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 12 11  1  0  0  0  0
 15  1  1  0  0  0  0
 15  5  2  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  2  0  0  0  0
 20  9  1  0  0  0  0
 21 11  1  0  0  0  0
 22 10  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24  4  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  2  0  0  0  0
 27 14  1  0  0  0  0
 27 17  1  0  0  0  0
 28 19  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039065

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h5-8,10,13,18,20-21,25H,9,11-12,14H2,1-4H3

> <INCHI_KEY>
MCTDXPDDZLFJHR-UHFFFAOYSA-N

> <FORMULA>
C24H30O4

> <MOLECULAR_WEIGHT>
382.4926

> <EXACT_MASS>
382.214409448

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.163180179692525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.2771631223333335

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.55417820577485

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8067630602176684

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
110.66669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039065
     RDKit          3D
(3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone
 58 61  0  0  0  0  0  0  0  0999 V2000
    0.3957   -1.0457   -3.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -0.6940   -2.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536   -0.0054   -2.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211    0.3886   -1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734    0.4033   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3672    0.9634    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714    2.4612    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7984    0.8935    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396    0.3851    2.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721    1.0174    2.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603   -1.0868    2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   -1.2872    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948   -0.9668    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -2.0458   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -1.1884   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -0.5087    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -0.7647   -0.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -0.2639   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    0.5162    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263    1.0038    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4788    0.7233    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6937    1.2170    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8165    0.9185    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6494    0.1301   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6713   -0.1564   -1.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4621   -0.3107   -1.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714   -0.0533   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325   -0.5412   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596   -2.0131   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -1.1046   -4.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -0.2257   -2.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275    0.2900   -3.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370    1.4185   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854   -0.3751   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942    1.0833   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043    2.8808   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9406    2.9639    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928    2.5121    1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4173    1.7371    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3193   -0.0321    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971    0.9543   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101    0.5563    2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    0.7193    3.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360   -1.7255    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042   -1.3434    3.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154   -0.6039    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841   -2.3491    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513   -2.9849   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -1.8429   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326   -2.2222   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -2.2994   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    0.5496    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020   -1.0082    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536    0.7754    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336    1.6203    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7711    1.8395    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7918    1.2816    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875   -1.1543   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 15  2  1  0
 28 18  1  0
 13  5  1  0
 27 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 19 54  1  0
 20 55  1  0
 22 56  1  0
 23 57  1  0
 28 58  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      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.344   7.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.324   7.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  20.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  17.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  20.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.668  20.790   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.335  18.480   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   23                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5    9   15                                                       
CONECT    6    8   16                                                       
CONECT    7   10   16                                                       
CONECT    8    6   17                                                       
CONECT    9    5   20                                                       
CONECT   10    7   22                                                       
CONECT   11   12   21                                                       
CONECT   12   11   24                                                       
CONECT   13   17   19                                                       
CONECT   14   18   27                                                       
CONECT   15    1    5   18                                                  
CONECT   16    6    7   19                                                  
CONECT   17    8   13   27                                                  
CONECT   18   14   15   24                                                  
CONECT   19   13   16   28                                                  
CONECT   20    9   23   24                                                  
CONECT   21   11   23   25                                                  
CONECT   22   10   26   28                                                  
CONECT   23    2    3   20   21                                             
CONECT   24    4   12   18   20                                             
CONECT   25   21                                                            
CONECT   26   22                                                            
CONECT   27   14   17                                                       
CONECT   28   19   22                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0039065
HETATM    1  C1  UNL     1       0.396  -1.046  -3.003  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.739  -0.694  -2.072  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.754  -0.005  -2.524  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.921   0.389  -1.676  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.373   0.403  -0.238  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.367   0.963   0.725  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.071   2.461   0.910  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.798   0.893   0.222  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.340   0.385   2.092  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.372   1.017   2.896  1.00  0.00           O  
HETATM   11  C10 UNL     1      -3.060  -1.087   2.153  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.697  -1.287   1.491  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.895  -0.967   0.035  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.837  -2.046  -0.518  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.579  -1.188  -0.676  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.580  -0.509   0.008  1.00  0.00           C  
HETATM   17  O2  UNL     1       1.780  -0.765  -0.699  1.00  0.00           O  
HETATM   18  C16 UNL     1       3.003  -0.264  -0.296  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.100   0.516   0.827  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.326   1.004   1.209  1.00  0.00           C  
HETATM   21  C19 UNL     1       5.479   0.723   0.479  1.00  0.00           C  
HETATM   22  C20 UNL     1       6.694   1.217   0.873  1.00  0.00           C  
HETATM   23  C21 UNL     1       7.816   0.918   0.125  1.00  0.00           C  
HETATM   24  C22 UNL     1       7.649   0.130  -0.991  1.00  0.00           C  
HETATM   25  O3  UNL     1       8.671  -0.156  -1.694  1.00  0.00           O  
HETATM   26  O4  UNL     1       6.462  -0.311  -1.315  1.00  0.00           O  
HETATM   27  C23 UNL     1       5.371  -0.053  -0.636  1.00  0.00           C  
HETATM   28  C24 UNL     1       4.133  -0.541  -1.015  1.00  0.00           C  
HETATM   29  H1  UNL     1       0.860  -2.013  -2.721  1.00  0.00           H  
HETATM   30  H2  UNL     1       0.047  -1.105  -4.035  1.00  0.00           H  
HETATM   31  H3  UNL     1       1.153  -0.226  -2.923  1.00  0.00           H  
HETATM   32  H4  UNL     1      -1.727   0.290  -3.588  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.237   1.418  -1.942  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.685  -0.375  -1.818  1.00  0.00           H  
HETATM   35  H7  UNL     1      -1.494   1.083  -0.297  1.00  0.00           H  
HETATM   36  H8  UNL     1      -2.804   2.881  -0.086  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.941   2.964   1.362  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.193   2.512   1.571  1.00  0.00           H  
HETATM   39  H11 UNL     1      -5.417   1.737   0.645  1.00  0.00           H  
HETATM   40  H12 UNL     1      -5.319  -0.032   0.591  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.897   0.954  -0.857  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.310   0.556   2.606  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.510   0.719   3.829  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.836  -1.725   1.737  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.904  -1.343   3.230  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.015  -0.604   2.017  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.384  -2.349   1.555  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.551  -2.985  -0.001  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.882  -1.843  -0.298  1.00  0.00           H  
HETATM   50  H22 UNL     1      -2.633  -2.222  -1.598  1.00  0.00           H  
HETATM   51  H23 UNL     1      -0.420  -2.299  -0.676  1.00  0.00           H  
HETATM   52  H24 UNL     1       0.405   0.550   0.204  1.00  0.00           H  
HETATM   53  H25 UNL     1       0.702  -1.008   1.014  1.00  0.00           H  
HETATM   54  H26 UNL     1       2.254   0.775   1.441  1.00  0.00           H  
HETATM   55  H27 UNL     1       4.434   1.620   2.088  1.00  0.00           H  
HETATM   56  H28 UNL     1       6.771   1.839   1.770  1.00  0.00           H  
HETATM   57  H29 UNL     1       8.792   1.282   0.393  1.00  0.00           H  
HETATM   58  H30 UNL     1       4.087  -1.154  -1.906  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   15
CONECT    3    4   32
CONECT    4    5   33   34
CONECT    5    6   13   35
CONECT    6    7    8    9
CONECT    7   36   37   38
CONECT    8   39   40   41
CONECT    9   10   11   42
CONECT   10   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   15
CONECT   14   48   49   50
CONECT   15   16   51
CONECT   16   17   52   53
CONECT   17   18
CONECT   18   19   19   28
CONECT   19   20   54
CONECT   20   21   21   55
CONECT   21   22   27
CONECT   22   23   23   56
CONECT   23   24   57
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   28
CONECT   28   58
END

HMDB0039065
     RDKit          3D
(3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone
 58 61  0  0  0  0  0  0  0  0999 V2000
    0.3957   -1.0457   -3.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -0.6940   -2.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536   -0.0054   -2.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211    0.3886   -1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734    0.4033   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3672    0.9634    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714    2.4612    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7984    0.8935    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396    0.3851    2.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721    1.0174    2.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603   -1.0868    2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   -1.2872    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948   -0.9668    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -2.0458   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -1.1884   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -0.5087    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -0.7647   -0.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -0.2639   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    0.5162    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263    1.0038    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4788    0.7233    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6937    1.2170    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8165    0.9185    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6494    0.1301   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6713   -0.1564   -1.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4621   -0.3107   -1.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714   -0.0533   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325   -0.5412   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596   -2.0131   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -1.1046   -4.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -0.2257   -2.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275    0.2900   -3.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370    1.4185   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854   -0.3751   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942    1.0833   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043    2.8808   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9406    2.9639    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928    2.5121    1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4173    1.7371    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3193   -0.0321    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971    0.9543   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101    0.5563    2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    0.7193    3.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360   -1.7255    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042   -1.3434    3.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154   -0.6039    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841   -2.3491    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513   -2.9849   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -1.8429   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326   -2.2222   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -2.2994   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    0.5496    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020   -1.0082    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536    0.7754    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336    1.6203    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7711    1.8395    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7918    1.2816    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875   -1.1543   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3'a,5'a,9'XI,10'b)-O-(3-hydroxy-7-drimen-11-yl)umbelliferone	Generator
(3'Α,5'α,9'xi,10'β)-O-(3-hydroxy-7-drimen-11-yl)umbelliferone	Generator
Mogoltacin	MeSH, HMDB

Chemical Formula

C₂₄H₃₀O₄

Average Molecular Weight

382.4926

Monoisotopic Molecular Weight

382.214409448

IUPAC Name

7-[(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one

Traditional Name

7-[(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]chromen-2-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h5-8,10,13,18,20-21,25H,9,11-12,14H2,1-4H3

InChI Key

MCTDXPDDZLFJHR-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
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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039065)
Membrane (HMDB: HMDB0039065)

Source

Exogenous

Exogenous (HMDB: HMDB0039065)

Food

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Endogenous (HMDB: HMDB0039065)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	71 - 72 °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	0.0021 g/L	ALOGPS
logP	5.1	ALOGPS
logP	4.28	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	19.55	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	110.67 m³·mol⁻¹	ChemAxon
Polarizability	43.16 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]+	191.72	31661259
DarkChem	[M-H]-	190.624	31661259
DeepCCS	[M+H]+	192.583	30932474
DeepCCS	[M-H]-	190.225	30932474
DeepCCS	[M-2H]-	224.16	30932474
DeepCCS	[M+Na]+	199.388	30932474
AllCCS	[M+H]+	195.6	32859911
AllCCS	[M+H-H2O]+	193.1	32859911
AllCCS	[M+NH4]+	198.0	32859911
AllCCS	[M+Na]+	198.7	32859911
AllCCS	[M-H]-	197.6	32859911
AllCCS	[M+Na-2H]-	197.8	32859911
AllCCS	[M+HCOO]-	198.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone	CC1=CCC2C(C)(C)C(O)CCC2(C)C1COC1=CC2=C(C=CC(=O)O2)C=C1	3813.8	Standard polar	33892256
(3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone	CC1=CCC2C(C)(C)C(O)CCC2(C)C1COC1=CC2=C(C=CC(=O)O2)C=C1	3166.7	Standard non polar	33892256
(3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone	CC1=CCC2C(C)(C)C(O)CCC2(C)C1COC1=CC2=C(C=CC(=O)O2)C=C1	3611.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone,1TMS,isomer #1	CC1=CCC2C(C)(C)C(O[Si](C)(C)C)CCC2(C)C1COC1=CC=C2C=CC(=O)OC2=C1	3363.4	Semi standard non polar	33892256
(3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone,1TBDMS,isomer #1	CC1=CCC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1COC1=CC=C2C=CC(=O)OC2=C1	3583.1	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 - (3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gc0-0449000000-d2eb5abc4cf17e3ee724	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone GC-MS (1 TMS) - 70eV, Positive	splash10-004i-3091800000-3f1a687b80e096795fe5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone 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 - (3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone , positive-QTOF	splash10-03di-0910000000-425c23f5821d700876a6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone , positive-QTOF	splash10-03di-1910000000-e039a44467c0099ed806	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone , positive-QTOF	splash10-03di-0911000000-e8934d413544f04b317a	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone 10V, Positive-QTOF	splash10-0159-0029000000-314c8f2c5f47c2ccd181	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone 20V, Positive-QTOF	splash10-01c0-0349000000-90fe540322a6f73bef42	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone 40V, Positive-QTOF	splash10-0w94-2931000000-4349ba7def53f2086b2f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone 10V, Negative-QTOF	splash10-01q9-0309000000-930a467b5bf5f8c6e330	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone 20V, Negative-QTOF	splash10-03e9-0509000000-ffec2b3ad837c4b19ee0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone 40V, Negative-QTOF	splash10-014i-1900000000-8a6ad5daa7602352bf14	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone 10V, Negative-QTOF	splash10-001i-0009000000-5810ce4dc512f7f7464c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone 20V, Negative-QTOF	splash10-03di-0839000000-2832bb795d1e4fc09f39	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone 40V, Negative-QTOF	splash10-0159-0900000000-4c017af42ec7c15cc479	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone 10V, Positive-QTOF	splash10-03e9-0849000000-8f6d7b2764bfa7bc1817	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone 20V, Positive-QTOF	splash10-03di-2549000000-7b90dd55d133c228c8fb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone 40V, Positive-QTOF	splash10-00kf-6930000000-eb20d8aa8a91d17e57aa	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

FDB018563

KNApSAcK ID

Not Available

Chemspider ID

2925576

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3693531

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

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

Showing metabocard for (3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone (HMDB0039065)

MOL for HMDB0039065 ((3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone)

3D MOL for HMDB0039065 ((3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone)

3D SDF for HMDB0039065 ((3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone)

3D-SDF for HMDB0039065 ((3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone)

PDB for HMDB0039065 ((3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone)

3D PDB for HMDB0039065 ((3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone)

SMILES for HMDB0039065 ((3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone)

INCHI for HMDB0039065 ((3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone)

Structure for HMDB0039065 ((3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone)

3D Structure for HMDB0039065 ((3'alpha,5'alpha,9'xi,10'beta)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra