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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:25:45 UTC

Update Date

2021-09-26 23:09:24 UTC

HMDB ID

HMDB0254945

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mulberroside A

Description

2-{3-hydroxy-4-[2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. 2-{3-hydroxy-4-[2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Mulberroside a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mulberroside A 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

  Mrv1533004201506542D          

 40 43  0  0  0  0            999 V2000
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   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
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    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
    8.5737   -1.6500    0.0000 C   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
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 18 31  2  0  0  0  0
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  7 34  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0254945
     RDKit          3D
Mulberroside A
 72 75  0  0  0  0  0  0  0  0999 V2000
   -9.3874   -2.6945   -1.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8631   -1.4289   -1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0914    0.1020    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9492    1.4772    0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7695    2.1483    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712    3.5445    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252    4.2802    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6590    5.6593    0.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857    3.6144    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536    2.2513    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    1.4659   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358    2.0795   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295    1.4699   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    2.2510   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528    1.7032   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    0.3465   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401   -0.2868   -0.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946    0.2926   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1544   -0.1432    0.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7293   -1.3875    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288   -2.0693    1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032   -3.3075    1.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9460   -1.2044   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0646   -2.3355   -1.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6533    0.0386   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4563   -0.0479   -2.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1834   -0.0166   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7867   -0.4665   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4527   -0.7921   -0.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6848   -1.8581    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  4  5  1  0
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 39  3  1  0
 34  7  1  0
 32 15  1  0
 29 20  1  0
  1 41  1  0
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  5 45  1  0
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 10 47  1  0
 11 48  1  0
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 33 65  1  0
 34 66  1  0
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 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
M  END

  Mrv1533004201506542D          

 40 43  0  0  0  0            999 V2000
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   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
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    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   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
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 31  2  0  0  0  0
 13 31  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  7 34  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254945

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC=C(C=CC3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2

> <INCHI_KEY>
HPSWAEGGWLOOKT-UHFFFAOYSA-N

> <FORMULA>
C26H32O14

> <MOLECULAR_WEIGHT>
568.528

> <EXACT_MASS>
568.17920571

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
56.05897338592079

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-hydroxy-4-[2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-1.4373106219999991

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.560689786696873

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.946856404164814

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395345694367

> <JCHEM_POLAR_SURFACE_AREA>
239.21999999999997

> <JCHEM_REFRACTIVITY>
133.72520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-hydroxy-4-[2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254945
     RDKit          3D
Mulberroside A
 72 75  0  0  0  0  0  0  0  0999 V2000
   -9.3874   -2.6945   -1.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8631   -1.4289   -1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3794   -1.4921   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9430   -0.2108   -0.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0914    0.1020    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9492    1.4772    0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7695    2.1483    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712    3.5445    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252    4.2802    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6590    5.6593    0.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857    3.6144    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536    2.2513    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    1.4659   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358    2.0795   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295    1.4699   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    2.2510   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528    1.7032   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    0.3465   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401   -0.2868   -0.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946    0.2926   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1544   -0.1432    0.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7293   -1.3875    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288   -2.0693    1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032   -3.3075    1.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9460   -1.2044   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0646   -2.3355   -1.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6533    0.0386   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4563   -0.0479   -2.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1834   -0.0166   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751   -1.2233   -2.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -0.4665   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176    0.1214   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527   -0.7921   -0.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577    1.5213    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7310   -0.3536    1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0327    0.0989    1.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6848   -1.8581    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3807   -2.3133    1.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0986   -2.4318    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3020   -3.1730    0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2854   -2.7916   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4427   -0.8546   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9719   -0.8536   -2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8826   -1.9210   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   -0.4915    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393    4.0141    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    6.1066    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    4.1908    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    0.3883   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    3.1827    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439    3.3337   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944    2.3640   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    1.3962   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0474   -2.0850   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8542   -1.3708    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2296   -2.1862    2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773   -3.3044    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8811   -1.0806    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0130   -2.1906   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8713    0.9597   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6805    0.8422   -2.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9652    0.7784   -2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.1778   -3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016   -1.5490   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -1.7816   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    0.4381    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0752   -0.0070    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0962    0.9814    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3038   -2.2696    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938   -1.5400    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3383   -3.1893   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2057   -3.5615    1.2406 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
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  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
 31 32  2  0
 32 33  1  0
 12 34  2  0
  5 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  3  1  0
 34  7  1  0
 32 15  1  0
 29 20  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  5 45  1  0
  8 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 17 52  1  0
 20 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
M  END

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      14.670   3.850   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   34                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   20   30                                                  
CONECT   30   29                                                            
CONECT   31   18   13                                                       
CONECT   32   10   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    7                                                       
CONECT   35    5   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    3   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0254945
HETATM    1  O1  UNL     1      -9.387  -2.695  -1.460  1.00  0.00           O  
HETATM    2  C1  UNL     1      -8.863  -1.429  -1.340  1.00  0.00           C  
HETATM    3  C2  UNL     1      -7.379  -1.492  -0.983  1.00  0.00           C  
HETATM    4  O2  UNL     1      -6.943  -0.211  -0.892  1.00  0.00           O  
HETATM    5  C3  UNL     1      -6.091   0.102   0.147  1.00  0.00           C  
HETATM    6  O3  UNL     1      -5.949   1.477   0.204  1.00  0.00           O  
HETATM    7  C4  UNL     1      -4.770   2.148   0.173  1.00  0.00           C  
HETATM    8  C5  UNL     1      -4.771   3.545   0.240  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.625   4.280   0.215  1.00  0.00           C  
HETATM   10  O4  UNL     1      -3.659   5.659   0.283  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.386   3.614   0.117  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.354   2.251   0.050  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.101   1.466  -0.047  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.036   2.079  -0.055  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.329   1.470  -0.143  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.504   2.251  -0.140  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.753   1.703  -0.218  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.897   0.347  -0.303  1.00  0.00           C  
HETATM   19  O5  UNL     1       5.140  -0.287  -0.385  1.00  0.00           O  
HETATM   20  C15 UNL     1       6.395   0.293  -0.399  1.00  0.00           C  
HETATM   21  O6  UNL     1       7.154  -0.143   0.703  1.00  0.00           O  
HETATM   22  C16 UNL     1       7.729  -1.388   0.450  1.00  0.00           C  
HETATM   23  C17 UNL     1       8.129  -2.069   1.758  1.00  0.00           C  
HETATM   24  O7  UNL     1       8.703  -3.307   1.524  1.00  0.00           O  
HETATM   25  C18 UNL     1       8.946  -1.204  -0.447  1.00  0.00           C  
HETATM   26  O8  UNL     1       9.065  -2.336  -1.232  1.00  0.00           O  
HETATM   27  C19 UNL     1       8.653   0.039  -1.299  1.00  0.00           C  
HETATM   28  O9  UNL     1       9.456  -0.048  -2.429  1.00  0.00           O  
HETATM   29  C20 UNL     1       7.183  -0.017  -1.654  1.00  0.00           C  
HETATM   30  O10 UNL     1       6.875  -1.223  -2.227  1.00  0.00           O  
HETATM   31  C21 UNL     1       2.787  -0.466  -0.310  1.00  0.00           C  
HETATM   32  C22 UNL     1       1.518   0.121  -0.229  1.00  0.00           C  
HETATM   33  O11 UNL     1       0.453  -0.792  -0.244  1.00  0.00           O  
HETATM   34  C23 UNL     1      -3.558   1.521   0.079  1.00  0.00           C  
HETATM   35  C24 UNL     1      -6.731  -0.354   1.478  1.00  0.00           C  
HETATM   36  O12 UNL     1      -8.033   0.099   1.573  1.00  0.00           O  
HETATM   37  C25 UNL     1      -6.685  -1.858   1.433  1.00  0.00           C  
HETATM   38  O13 UNL     1      -5.381  -2.313   1.730  1.00  0.00           O  
HETATM   39  C26 UNL     1      -7.099  -2.432   0.123  1.00  0.00           C  
HETATM   40  O14 UNL     1      -8.302  -3.173   0.334  1.00  0.00           O  
HETATM   41  H1  UNL     1     -10.285  -2.792  -1.041  1.00  0.00           H  
HETATM   42  H2  UNL     1      -9.443  -0.855  -0.585  1.00  0.00           H  
HETATM   43  H3  UNL     1      -8.972  -0.854  -2.298  1.00  0.00           H  
HETATM   44  H4  UNL     1      -6.883  -1.921  -1.915  1.00  0.00           H  
HETATM   45  H5  UNL     1      -5.182  -0.491   0.046  1.00  0.00           H  
HETATM   46  H6  UNL     1      -5.739   4.014   0.314  1.00  0.00           H  
HETATM   47  H7  UNL     1      -3.625   6.107   1.172  1.00  0.00           H  
HETATM   48  H8  UNL     1      -1.483   4.191   0.098  1.00  0.00           H  
HETATM   49  H9  UNL     1      -1.213   0.388  -0.108  1.00  0.00           H  
HETATM   50  H10 UNL     1       0.054   3.183   0.013  1.00  0.00           H  
HETATM   51  H11 UNL     1       2.344   3.334  -0.072  1.00  0.00           H  
HETATM   52  H12 UNL     1       4.594   2.364  -0.210  1.00  0.00           H  
HETATM   53  H13 UNL     1       6.293   1.396  -0.379  1.00  0.00           H  
HETATM   54  H14 UNL     1       7.047  -2.085  -0.071  1.00  0.00           H  
HETATM   55  H15 UNL     1       8.854  -1.371   2.242  1.00  0.00           H  
HETATM   56  H16 UNL     1       7.230  -2.186   2.362  1.00  0.00           H  
HETATM   57  H17 UNL     1       9.677  -3.304   1.648  1.00  0.00           H  
HETATM   58  H18 UNL     1       9.881  -1.081   0.124  1.00  0.00           H  
HETATM   59  H19 UNL     1       9.013  -2.191  -2.191  1.00  0.00           H  
HETATM   60  H20 UNL     1       8.871   0.960  -0.722  1.00  0.00           H  
HETATM   61  H21 UNL     1       9.680   0.842  -2.795  1.00  0.00           H  
HETATM   62  H22 UNL     1       6.965   0.778  -2.425  1.00  0.00           H  
HETATM   63  H23 UNL     1       6.489  -1.178  -3.116  1.00  0.00           H  
HETATM   64  H24 UNL     1       2.902  -1.549  -0.378  1.00  0.00           H  
HETATM   65  H25 UNL     1       0.592  -1.782  -0.304  1.00  0.00           H  
HETATM   66  H26 UNL     1      -3.489   0.438   0.023  1.00  0.00           H  
HETATM   67  H27 UNL     1      -6.075  -0.007   2.278  1.00  0.00           H  
HETATM   68  H28 UNL     1      -8.096   0.981   1.996  1.00  0.00           H  
HETATM   69  H29 UNL     1      -7.304  -2.270   2.276  1.00  0.00           H  
HETATM   70  H30 UNL     1      -4.794  -1.540   1.970  1.00  0.00           H  
HETATM   71  H31 UNL     1      -6.338  -3.189  -0.192  1.00  0.00           H  
HETATM   72  H32 UNL     1      -8.206  -3.562   1.241  1.00  0.00           H  
CONECT    1    2   41
CONECT    2    3   42   43
CONECT    3    4   39   44
CONECT    4    5
CONECT    5    6   35   45
CONECT    6    7
CONECT    7    8    8   34
CONECT    8    9   46
CONECT    9   10   11   11
CONECT   10   47
CONECT   11   12   48
CONECT   12   13   34   34
CONECT   13   14   14   49
CONECT   14   15   50
CONECT   15   16   16   32
CONECT   16   17   51
CONECT   17   18   18   52
CONECT   18   19   31
CONECT   19   20
CONECT   20   21   29   53
CONECT   21   22
CONECT   22   23   25   54
CONECT   23   24   55   56
CONECT   24   57
CONECT   25   26   27   58
CONECT   26   59
CONECT   27   28   29   60
CONECT   28   61
CONECT   29   30   62
CONECT   30   63
CONECT   31   32   32   64
CONECT   32   33
CONECT   33   65
CONECT   34   66
CONECT   35   36   37   67
CONECT   36   68
CONECT   37   38   39   69
CONECT   38   70
CONECT   39   40   71
CONECT   40   72
END

HMDB0254945
     RDKit          3D
Mulberroside A
 72 75  0  0  0  0  0  0  0  0999 V2000
   -9.3874   -2.6945   -1.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8631   -1.4289   -1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3794   -1.4921   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9430   -0.2108   -0.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0914    0.1020    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9492    1.4772    0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7695    2.1483    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712    3.5445    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252    4.2802    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6590    5.6593    0.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857    3.6144    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536    2.2513    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    1.4659   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358    2.0795   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295    1.4699   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    2.2510   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528    1.7032   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    0.3465   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401   -0.2868   -0.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946    0.2926   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1544   -0.1432    0.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7293   -1.3875    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288   -2.0693    1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032   -3.3075    1.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9460   -1.2044   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0646   -2.3355   -1.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6533    0.0386   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4563   -0.0479   -2.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1834   -0.0166   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751   -1.2233   -2.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -0.4665   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176    0.1214   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527   -0.7921   -0.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577    1.5213    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7310   -0.3536    1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0327    0.0989    1.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6848   -1.8581    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3807   -2.3133    1.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0986   -2.4318    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3020   -3.1730    0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2854   -2.7916   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4427   -0.8546   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9719   -0.8536   -2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8826   -1.9210   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   -0.4915    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393    4.0141    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    6.1066    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    4.1908    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    0.3883   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    3.1827    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439    3.3337   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944    2.3640   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    1.3962   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0474   -2.0850   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8542   -1.3708    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2296   -2.1862    2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773   -3.3044    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8811   -1.0806    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0130   -2.1906   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8713    0.9597   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6805    0.8422   -2.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9652    0.7784   -2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.1778   -3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016   -1.5490   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -1.7816   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    0.4381    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0752   -0.0070    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0962    0.9814    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3038   -2.2696    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938   -1.5400    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3383   -3.1893   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2057   -3.5615    1.2406 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
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  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
 31 32  2  0
 32 33  1  0
 12 34  2  0
  5 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  3  1  0
 34  7  1  0
 32 15  1  0
 29 20  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  5 45  1  0
  8 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 17 52  1  0
 20 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂O₁₄

Average Molecular Weight

568.528

Monoisotopic Molecular Weight

568.17920571

IUPAC Name

2-{3-hydroxy-4-[2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{3-hydroxy-4-[2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC=C(C=CC3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2

InChI Key

HPSWAEGGWLOOKT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Phenoxy compound
Phenol ether
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty acyl
Monosaccharide
Oxane
Benzenoid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	-0.7	ALOGPS
logP	-1.4	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.95	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	239.22 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	133.73 m³·mol⁻¹	ChemAxon
Polarizability	56.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	223.467	30932474
DeepCCS	[M-H]-	221.071	30932474
DeepCCS	[M-2H]-	253.956	30932474
DeepCCS	[M+Na]+	229.546	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mulberroside A	OCC1OC(OC2=CC=C(C=CC3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C(O)=C2)C(O)C(O)C1O	6237.2	Standard polar	33892256
Mulberroside A	OCC1OC(OC2=CC=C(C=CC3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C(O)=C2)C(O)C(O)C1O	5408.5	Standard non polar	33892256
Mulberroside A	OCC1OC(OC2=CC=C(C=CC3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C(O)=C2)C(O)C(O)C1O	5358.3	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 - Mulberroside A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberroside A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberroside A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberroside A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberroside A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberroside A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberroside A GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberroside A GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberroside A GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberroside A GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberroside A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberroside A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberroside A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberroside A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberroside A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberroside A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberroside A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberroside A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberroside A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberroside A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberroside A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberroside A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberroside A GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberroside A GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberroside A GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	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 - Mulberroside A 10V, Positive-QTOF	splash10-05mt-0375690000-43b417a37fcffdd1d79b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberroside A 20V, Positive-QTOF	splash10-0002-0231940000-e1991df66cfd74b88890	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberroside A 40V, Positive-QTOF	splash10-0a4j-7372910000-ee66335f41eb0f1ef667	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberroside A 10V, Negative-QTOF	splash10-014l-0350490000-92208983db10679656a6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberroside A 20V, Negative-QTOF	splash10-05n0-5132940000-32c79374334ab4e5d38d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberroside A 40V, Negative-QTOF	splash10-0006-0090000000-fbff066db11617f2f362	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

75183056

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 Mulberroside A (HMDB0254945)

MOL for HMDB0254945 (Mulberroside A)

3D MOL for HMDB0254945 (Mulberroside A)

3D SDF for HMDB0254945 (Mulberroside A)

3D-SDF for HMDB0254945 (Mulberroside A)

PDB for HMDB0254945 (Mulberroside A)

3D PDB for HMDB0254945 (Mulberroside A)

SMILES for HMDB0254945 (Mulberroside A)

INCHI for HMDB0254945 (Mulberroside A)

Structure for HMDB0254945 (Mulberroside A)

3D Structure for HMDB0254945 (Mulberroside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra