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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:26:14 UTC

Update Date

2021-09-26 23:14:57 UTC

HMDB ID

HMDB0258199

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sec-o-Glucosylhamaudol

Description

5-hydroxy-2,8,8-trimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H,6H,7H,8H-pyrano[3,2-g]chromen-4-one belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety. Based on a literature review very few articles have been published on 5-hydroxy-2,8,8-trimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H,6H,7H,8H-pyrano[3,2-g]chromen-4-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sec-o-glucosylhamaudol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sec-o-Glucosylhamaudol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004151517532D          

 31 34  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    2.1434   -0.4125    0.0000 O   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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
  2 31  1  0  0  0  0
M  END

HMDB0258199
     RDKit          3D
Sec-o-Glucosylhamaudol
 57 60  0  0  0  0  0  0  0  0999 V2000
    7.5686    1.0165    2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362    0.8740    1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604    1.5518    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607    1.4642   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772    2.0702   -1.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1101    0.6488   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4999   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837    1.1175   -2.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463   -0.3242   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733   -0.9754    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -0.8115    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520    0.0012    0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    0.1234    1.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -1.8093    1.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -2.1699    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -3.0808   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965   -2.8797    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060   -0.8624   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   -0.9794   -1.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885   -0.1568   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -0.9066   -0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645   -0.1060    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9683   -0.3587    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8928    0.4459    0.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189    1.3457    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3502    2.0426    1.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8435    1.9131   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    2.8935   -0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    0.8224   -1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    1.3642   -2.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.4632   -1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1167    1.9410    1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2718    1.1331    3.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335    0.1652    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0851    2.1801   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    1.7099   -2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -1.3279    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419   -4.0970   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -2.7899   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092   -3.1715   -1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -3.0321    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -2.3779    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345   -3.8880    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488   -0.1169    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509    0.4192    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5873   -0.4522    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572   -0.1850   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2456   -1.4167    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3389    1.0895    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292    1.5396    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4246    1.9518    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012    2.3587   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    2.6171    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425    0.3516   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    1.8958   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    0.4784   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437   -1.2867   -2.1235 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 13  2  1  0
 29 20  1  0
 12  6  1  0
 31  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  8 36  1  0
 11 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 31 57  1  0
M  END


  Mrv1533004151517532D          

 31 34  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    2.1434   -0.4125    0.0000 O   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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258199

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=O)C2=C(O)C3=C(OC(C)(C)C(C3)OC3OC(CO)C(O)C(O)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O10/c1-8-4-10(23)15-12(28-8)6-11-9(16(15)24)5-14(21(2,3)31-11)30-20-19(27)18(26)17(25)13(7-22)29-20/h4,6,13-14,17-20,22,24-27H,5,7H2,1-3H3

> <INCHI_KEY>
QVUPQEXKTXSMKX-UHFFFAOYSA-N

> <FORMULA>
C21H26O10

> <MOLECULAR_WEIGHT>
438.429

> <EXACT_MASS>
438.152597037

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.396972115914004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2,8,8-trimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H,6H,7H,8H-pyrano[3,2-g]chromen-4-one

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
0.39618629366666674

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.21036942773209

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.547908596105513

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835560283255

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
106.29370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2,8,8-trimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6H,7H-pyrano[3,2-g]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258199
     RDKit          3D
Sec-o-Glucosylhamaudol
 57 60  0  0  0  0  0  0  0  0999 V2000
    7.5686    1.0165    2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362    0.8740    1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604    1.5518    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607    1.4642   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772    2.0702   -1.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1101    0.6488   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4999   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837    1.1175   -2.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463   -0.3242   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733   -0.9754    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -0.8115    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520    0.0012    0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    0.1234    1.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -1.8093    1.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -2.1699    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -3.0808   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965   -2.8797    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060   -0.8624   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   -0.9794   -1.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885   -0.1568   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -0.9066   -0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645   -0.1060    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9683   -0.3587    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8928    0.4459    0.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189    1.3457    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3502    2.0426    1.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8435    1.9131   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    2.8935   -0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    0.8224   -1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    1.3642   -2.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.4632   -1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1167    1.9410    1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2718    1.1331    3.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335    0.1652    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0851    2.1801   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    1.7099   -2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -1.3279    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419   -4.0970   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -2.7899   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092   -3.1715   -1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -3.0321    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -2.3779    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345   -3.8880    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488   -0.1169    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509    0.4192    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5873   -0.4522    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572   -0.1850   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2456   -1.4167    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3389    1.0895    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292    1.5396    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4246    1.9518    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012    2.3587   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    2.6171    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425    0.3516   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    1.8958   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    0.4784   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437   -1.2867   -2.1235 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 13  2  1  0
 29 20  1  0
 12  6  1  0
 31  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  8 36  1  0
 11 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 31 57  1  0
M  END

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.186  -4.353   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.196  -6.067   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   30                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   28                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13   23                                                  
CONECT   23   22                                                            
CONECT   24   11   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27    9   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29    6   31                                                  
CONECT   31   30    2                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0258199
HETATM    1  C1  UNL     1       7.569   1.016   2.209  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.336   0.874   1.356  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.260   1.552   0.162  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.161   1.464  -0.666  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.077   2.070  -1.747  1.00  0.00           O  
HETATM    6  C5  UNL     1       4.110   0.649  -0.239  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.968   0.500  -1.001  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.784   1.117  -2.192  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.946  -0.324  -0.535  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.073  -0.975   0.661  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.218  -0.811   1.400  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.252   0.001   0.964  1.00  0.00           C  
HETATM   13  O3  UNL     1       5.337   0.123   1.721  1.00  0.00           O  
HETATM   14  O4  UNL     1       1.032  -1.809   1.127  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.039  -2.170   0.186  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.680  -3.081  -0.829  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.097  -2.880   0.859  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.406  -0.862  -0.459  1.00  0.00           C  
HETATM   19  O5  UNL     1      -1.621  -0.979  -1.105  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.588  -0.157  -0.586  1.00  0.00           C  
HETATM   21  O6  UNL     1      -3.660  -0.907  -0.075  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.564  -0.106   0.577  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.968  -0.359   0.051  1.00  0.00           C  
HETATM   24  O7  UNL     1      -6.893   0.446   0.703  1.00  0.00           O  
HETATM   25  C18 UNL     1      -4.219   1.346   0.598  1.00  0.00           C  
HETATM   26  O8  UNL     1      -5.350   2.043   1.061  1.00  0.00           O  
HETATM   27  C19 UNL     1      -3.844   1.913  -0.729  1.00  0.00           C  
HETATM   28  O9  UNL     1      -2.855   2.894  -0.499  1.00  0.00           O  
HETATM   29  C20 UNL     1      -3.164   0.822  -1.565  1.00  0.00           C  
HETATM   30  O10 UNL     1      -2.218   1.364  -2.426  1.00  0.00           O  
HETATM   31  C21 UNL     1       0.715  -0.463  -1.394  1.00  0.00           C  
HETATM   32  H1  UNL     1       8.117   1.941   1.956  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.272   1.133   3.287  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.233   0.165   2.059  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.085   2.180  -0.154  1.00  0.00           H  
HETATM   36  H5  UNL     1       3.218   1.710  -2.793  1.00  0.00           H  
HETATM   37  H6  UNL     1       3.316  -1.328   2.346  1.00  0.00           H  
HETATM   38  H7  UNL     1       0.742  -4.097  -0.376  1.00  0.00           H  
HETATM   39  H8  UNL     1       1.724  -2.790  -1.060  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.109  -3.171  -1.761  1.00  0.00           H  
HETATM   41  H10 UNL     1      -1.931  -3.032   0.159  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.417  -2.378   1.800  1.00  0.00           H  
HETATM   43  H12 UNL     1      -0.735  -3.888   1.145  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.449  -0.117   0.364  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.151   0.419   0.249  1.00  0.00           H  
HETATM   46  H15 UNL     1      -4.587  -0.452   1.652  1.00  0.00           H  
HETATM   47  H16 UNL     1      -6.057  -0.185  -1.031  1.00  0.00           H  
HETATM   48  H17 UNL     1      -6.246  -1.417   0.237  1.00  0.00           H  
HETATM   49  H18 UNL     1      -7.339   1.090   0.084  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.429   1.540   1.379  1.00  0.00           H  
HETATM   51  H20 UNL     1      -5.425   1.952   2.042  1.00  0.00           H  
HETATM   52  H21 UNL     1      -4.701   2.359  -1.257  1.00  0.00           H  
HETATM   53  H22 UNL     1      -2.328   2.617   0.309  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.943   0.352  -2.213  1.00  0.00           H  
HETATM   55  H24 UNL     1      -1.529   1.896  -1.953  1.00  0.00           H  
HETATM   56  H25 UNL     1       0.498   0.478  -1.936  1.00  0.00           H  
HETATM   57  H26 UNL     1       0.844  -1.287  -2.123  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   13
CONECT    3    4   35
CONECT    4    5    5    6
CONECT    6    7    7   12
CONECT    7    8    9
CONECT    8   36
CONECT    9   10   10   31
CONECT   10   11   14
CONECT   11   12   12   37
CONECT   12   13
CONECT   14   15
CONECT   15   16   17   18
CONECT   16   38   39   40
CONECT   17   41   42   43
CONECT   18   19   31   44
CONECT   19   20
CONECT   20   21   29   45
CONECT   21   22
CONECT   22   23   25   46
CONECT   23   24   47   48
CONECT   24   49
CONECT   25   26   27   50
CONECT   26   51
CONECT   27   28   29   52
CONECT   28   53
CONECT   29   30   54
CONECT   30   55
CONECT   31   56   57
END

HMDB0258199
     RDKit          3D
Sec-o-Glucosylhamaudol
 57 60  0  0  0  0  0  0  0  0999 V2000
    7.5686    1.0165    2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362    0.8740    1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604    1.5518    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607    1.4642   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772    2.0702   -1.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1101    0.6488   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4999   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837    1.1175   -2.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463   -0.3242   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733   -0.9754    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -0.8115    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520    0.0012    0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    0.1234    1.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -1.8093    1.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -2.1699    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -3.0808   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965   -2.8797    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060   -0.8624   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   -0.9794   -1.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885   -0.1568   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -0.9066   -0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645   -0.1060    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9683   -0.3587    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8928    0.4459    0.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189    1.3457    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3502    2.0426    1.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8435    1.9131   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    2.8935   -0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    0.8224   -1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    1.3642   -2.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.4632   -1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1167    1.9410    1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2718    1.1331    3.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335    0.1652    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0851    2.1801   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    1.7099   -2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -1.3279    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419   -4.0970   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -2.7899   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092   -3.1715   -1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -3.0321    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -2.3779    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345   -3.8880    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488   -0.1169    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509    0.4192    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5873   -0.4522    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572   -0.1850   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2456   -1.4167    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3389    1.0895    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292    1.5396    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4246    1.9518    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012    2.3587   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    2.6171    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425    0.3516   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    1.8958   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    0.4784   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437   -1.2867   -2.1235 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 13  2  1  0
 29 20  1  0
 12  6  1  0
 31  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  8 36  1  0
 11 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 31 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₁₀

Average Molecular Weight

438.429

Monoisotopic Molecular Weight

438.152597037

IUPAC Name

5-hydroxy-2,8,8-trimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H,6H,7H,8H-pyrano[3,2-g]chromen-4-one

Traditional Name

5-hydroxy-2,8,8-trimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6H,7H-pyrano[3,2-g]chromen-4-one

CAS Registry Number

Not Available

SMILES

CC1=CC(=O)C2=C(O)C3=C(OC(C)(C)C(C3)OC3OC(CO)C(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C21H26O10/c1-8-4-10(23)15-12(28-8)6-11-9(16(15)24)5-14(21(2,3)31-11)30-20-19(27)18(26)17(25)13(7-22)29-20/h4,6,13-14,17-20,22,24-27H,5,7H2,1-3H3

InChI Key

QVUPQEXKTXSMKX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranochromenes

Alternative Parents

Substituents

Pyranochromene
Hexose monosaccharide
2,2-dimethyl-1-benzopyran
Chromone
Glycosyl compound
O-glycosyl compound
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Monosaccharide
Oxane
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Polyol
Oxacycle
Acetal
Ether
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.18	ALOGPS
logP	0.4	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.55	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	106.29 m³·mol⁻¹	ChemAxon
Polarizability	44.4 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
DeepCCS	[M+H]+	198.576	30932474
DeepCCS	[M-H]-	196.218	30932474
DeepCCS	[M-2H]-	229.64	30932474
DeepCCS	[M+Na]+	204.8	30932474
AllCCS	[M+H]+	201.0	32859911
AllCCS	[M+H-H2O]+	198.9	32859911
AllCCS	[M+NH4]+	202.9	32859911
AllCCS	[M+Na]+	203.5	32859911
AllCCS	[M-H]-	197.1	32859911
AllCCS	[M+Na-2H]-	197.7	32859911
AllCCS	[M+HCOO]-	198.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sec-o-Glucosylhamaudol	CC1=CC(=O)C2=C(O)C3=C(OC(C)(C)C(C3)OC3OC(CO)C(O)C(O)C3O)C=C2O1	3883.7	Standard polar	33892256
Sec-o-Glucosylhamaudol	CC1=CC(=O)C2=C(O)C3=C(OC(C)(C)C(C3)OC3OC(CO)C(O)C(O)C3O)C=C2O1	3542.2	Standard non polar	33892256
Sec-o-Glucosylhamaudol	CC1=CC(=O)C2=C(O)C3=C(OC(C)(C)C(C3)OC3OC(CO)C(O)C(O)C3O)C=C2O1	3956.7	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 - Sec-o-Glucosylhamaudol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9303400000-06adc3d3c2321cdcfd27	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sec-o-Glucosylhamaudol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sec-o-Glucosylhamaudol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sec-o-Glucosylhamaudol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sec-o-Glucosylhamaudol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sec-o-Glucosylhamaudol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sec-o-Glucosylhamaudol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sec-o-Glucosylhamaudol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sec-o-Glucosylhamaudol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sec-o-Glucosylhamaudol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sec-o-Glucosylhamaudol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sec-o-Glucosylhamaudol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sec-o-Glucosylhamaudol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sec-o-Glucosylhamaudol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sec-o-Glucosylhamaudol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sec-o-Glucosylhamaudol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sec-o-Glucosylhamaudol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sec-o-Glucosylhamaudol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sec-o-Glucosylhamaudol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sec-o-Glucosylhamaudol GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sec-o-Glucosylhamaudol GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sec-o-Glucosylhamaudol GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sec-o-Glucosylhamaudol GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sec-o-Glucosylhamaudol GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sec-o-Glucosylhamaudol GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

77912638

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Sec-o-Glucosylhamaudol (HMDB0258199)

MOL for HMDB0258199 (Sec-o-Glucosylhamaudol)

3D MOL for HMDB0258199 (Sec-o-Glucosylhamaudol)

3D SDF for HMDB0258199 (Sec-o-Glucosylhamaudol)

3D-SDF for HMDB0258199 (Sec-o-Glucosylhamaudol)

PDB for HMDB0258199 (Sec-o-Glucosylhamaudol)

3D PDB for HMDB0258199 (Sec-o-Glucosylhamaudol)

SMILES for HMDB0258199 (Sec-o-Glucosylhamaudol)

INCHI for HMDB0258199 (Sec-o-Glucosylhamaudol)

Structure for HMDB0258199 (Sec-o-Glucosylhamaudol)

3D Structure for HMDB0258199 (Sec-o-Glucosylhamaudol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra