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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:59:57 UTC

Update Date

2021-09-24 11:59:57 UTC

HMDB ID

HMDB0304731

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Rose oxide (cis)

Description

Rose oxide (cis), also known as (e)-rhaponticin, 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. Thus, rose oxide (cis) is considered to be an aromatic polyketide. Rose oxide (cis) is found, on average, in the highest concentration within milk (cow). Rose oxide (cis) has also been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make rose oxide (cis) a potential biomarker for the consumption of these foods. Rose oxide (cis) is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Rose oxide (cis).

Structure

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

  Mrv1652304022019513D          

 30 32  0  0  0  0            999 V2000
    9.7739   -0.9373    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    0.4437   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    0.0150    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    0.4561   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    0.0170    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538    1.5548   -1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    0.0082    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241   -1.0922    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232    1.4554   -1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5254   -0.0481    1.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903   -0.0910    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    0.5454   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    2.0222   -1.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803    0.4398   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2448   -1.5757    1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3815   -1.0007    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181    0.7755    0.9205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2862    0.6222   -0.4415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7819   -0.5384   -1.2207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5111   -1.0756   -0.6178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7416    0.1606   -0.1205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1281    0.3043    3.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421    3.0501   -2.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3384   -2.5975    2.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654    1.8413   -1.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7332   -1.5280   -1.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400   -1.7610   -1.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5994   -1.5062    1.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181   -0.1166    0.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    0.5451    1.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 17 10  1  1  0  0  0
 10 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  6  0  0  0
 19 20  1  0  0  0  0
 19 26  1  1  0  0  0
 20 21  1  0  0  0  0
 20 27  1  6  0  0  0
 21 29  1  1  0  0  0
 21 30  1  0  0  0  0
M  END

HMDB0304731
     RDKit          3D
Rose oxide (cis)
 54 56  0  0  0  0  0  0  0  0999 V2000
    8.7468   -0.5155    3.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6300    0.0665    1.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932    0.2132    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2680   -0.2224    1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -0.0872    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680    0.4763    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    0.6370   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    0.2769   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    0.4622   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464    1.0331   -2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078    1.1623   -2.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    1.7512   -3.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601    0.7387   -2.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    0.1692   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -0.2748   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800   -0.2613   -0.4677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3301    0.5779    0.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057    0.5506    0.2877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2934    1.6708    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6791    1.7278    1.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1426   -0.8025    0.8666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5175   -0.9073    0.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6059   -1.8352   -0.0951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8324   -3.1164    0.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -1.6772   -0.4272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9642   -2.2178   -1.7169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    0.0344   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096    0.9034   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    0.7822   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4176    1.2081   -0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057   -1.6061    2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8124   -0.4333    3.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0571   -0.0471    3.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3720   -0.6683    2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -0.4392    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978    1.0983   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246   -0.1837    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    1.3736   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    1.1779   -4.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192    0.8693   -2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8049    0.1897   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0300    0.5554   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8741    2.6214    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304    1.5709    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0116    2.2272    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6636   -0.8601    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7647   -0.9987    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2229   -1.7567   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711   -3.7911   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697   -2.3139    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555   -2.5548   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646   -0.4224    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661    1.3587   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3615    1.6270   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  2  0
  6 28  1  0
 28 29  2  0
 29 30  1  0
 29  3  1  0
 27  9  1  0
 25 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  6
 18 42  1  6
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  1
 22 47  1  0
 23 48  1  6
 24 49  1  0
 25 50  1  1
 26 51  1  0
 27 52  1  0
 28 53  1  0
 30 54  1  0
M  END

  Mrv1652304022019513D          

 30 32  0  0  0  0            999 V2000
    9.7739   -0.9373    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    0.4437   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    0.0150    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    0.4561   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    0.0170    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538    1.5548   -1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    0.0082    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241   -1.0922    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232    1.4554   -1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5254   -0.0481    1.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903   -0.0910    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    0.5454   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    2.0222   -1.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803    0.4398   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2448   -1.5757    1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3815   -1.0007    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181    0.7755    0.9205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2862    0.6222   -0.4415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7819   -0.5384   -1.2207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5111   -1.0756   -0.6178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7416    0.1606   -0.1205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1281    0.3043    3.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421    3.0501   -2.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3384   -2.5975    2.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654    1.8413   -1.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7332   -1.5280   -1.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400   -1.7610   -1.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5994   -1.5062    1.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181   -0.1166    0.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    0.5451    1.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 17 10  1  1  0  0  0
 10 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  6  0  0  0
 19 20  1  0  0  0  0
 19 26  1  1  0  0  0
 20 21  1  0  0  0  0
 20 27  1  6  0  0  0
 21 29  1  1  0  0  0
 21 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304731

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1

> <INCHI_KEY>
GKAJCVFOJGXVIA-DXKBKAGUSA-N

> <FORMULA>
C21H24O9

> <MOLECULAR_WEIGHT>
420.414

> <EXACT_MASS>
420.142032353

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.78469046698186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.9766515273333334

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.457822023280965

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.711220561940094

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730565

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
106.06309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rhaponticin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304731
     RDKit          3D
Rose oxide (cis)
 54 56  0  0  0  0  0  0  0  0999 V2000
    8.7468   -0.5155    3.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6300    0.0665    1.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932    0.2132    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2680   -0.2224    1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -0.0872    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680    0.4763    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    0.6370   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    0.2769   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    0.4622   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464    1.0331   -2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078    1.1623   -2.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    1.7512   -3.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601    0.7387   -2.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    0.1692   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -0.2748   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800   -0.2613   -0.4677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3301    0.5779    0.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057    0.5506    0.2877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2934    1.6708    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6791    1.7278    1.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1426   -0.8025    0.8666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5175   -0.9073    0.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6059   -1.8352   -0.0951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8324   -3.1164    0.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -1.6772   -0.4272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9642   -2.2178   -1.7169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    0.0344   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096    0.9034   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    0.7822   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4176    1.2081   -0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057   -1.6061    2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8124   -0.4333    3.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0571   -0.0471    3.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3720   -0.6683    2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -0.4392    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978    1.0983   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246   -0.1837    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    1.3736   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    1.1779   -4.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192    0.8693   -2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8049    0.1897   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0300    0.5554   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8741    2.6214    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304    1.5709    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0116    2.2272    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6636   -0.8601    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7647   -0.9987    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2229   -1.7567   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711   -3.7911   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697   -2.3139    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555   -2.5548   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646   -0.4224    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661    1.3587   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3615    1.6270   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  2  0
  6 28  1  0
 28 29  2  0
 29 30  1  0
 29  3  1  0
 27  9  1  0
 25 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  6
 18 42  1  6
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  1
 22 47  1  0
 23 48  1  6
 24 49  1  0
 25 50  1  1
 26 51  1  0
 27 52  1  0
 28 53  1  0
 30 54  1  0
M  END

HEADER    PROTEIN                                 02-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-20         0                                  
HETATM    1  C   UNK     0       9.774  -0.937   0.885  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.616   0.444  -0.379  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.449   0.015   0.013  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.070   0.456  -0.390  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.314   0.017   0.012  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.054   1.555  -1.395  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.021   0.008   0.019  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.024  -1.092   1.026  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.323   1.455  -1.305  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.525  -0.048   1.934  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.890  -0.091   0.110  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.150   0.545  -0.472  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.170   2.022  -1.823  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.280   0.440  -0.376  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.245  -1.576   1.468  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.381  -1.001   0.942  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.718   0.776   0.921  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.286   0.622  -0.442  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.782  -0.538  -1.221  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.511  -1.076  -0.618  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.742   0.161  -0.121  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.128   0.304   3.240  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.242   3.050  -2.763  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.338  -2.598   2.403  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.165   1.841  -1.147  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.733  -1.528  -1.445  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.740  -1.761  -1.568  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.599  -1.506   1.405  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.418  -0.117   0.133  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.383   0.545   1.046  0.00  0.00           O+0
CONECT    1   28                                                            
CONECT    2    3   11                                                       
CONECT    3    2   12                                                       
CONECT    4    5   11                                                       
CONECT    5    4   16                                                       
CONECT    6   12   13                                                       
CONECT    7   12   14                                                       
CONECT    8   11   15                                                       
CONECT    9   13   14                                                       
CONECT   10   17   22                                                       
CONECT   11    2    4    8                                                  
CONECT   12    3    6    7                                                  
CONECT   13    6    9   23                                                  
CONECT   14    7    9   29                                                  
CONECT   15    8   16   24                                                  
CONECT   16    5   15   28                                                  
CONECT   17   10   18   30                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   29   30                                                  
CONECT   22   10                                                            
CONECT   23   13                                                            
CONECT   24   15                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28    1   16                                                       
CONECT   29   14   21                                                       
CONECT   30   17   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0304731
HETATM    1  C1  UNL     1       8.747  -0.515   3.072  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.630   0.067   1.795  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.393   0.213   1.183  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.268  -0.222   1.846  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.002  -0.087   1.251  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.868   0.476   0.010  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.586   0.637  -0.644  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.421   0.277  -0.152  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.137   0.462  -0.859  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.046   1.033  -2.106  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.208   1.162  -2.685  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.261   1.751  -3.961  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.360   0.739  -2.054  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.241   0.169  -0.804  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.332  -0.275  -0.114  1.00  0.00           O  
HETATM   16  C13 UNL     1      -3.680  -0.261  -0.468  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.330   0.578   0.425  1.00  0.00           O  
HETATM   18  C14 UNL     1      -5.706   0.551   0.288  1.00  0.00           C  
HETATM   19  C15 UNL     1      -6.293   1.671   1.085  1.00  0.00           C  
HETATM   20  O5  UNL     1      -7.679   1.728   1.011  1.00  0.00           O  
HETATM   21  C16 UNL     1      -6.143  -0.802   0.867  1.00  0.00           C  
HETATM   22  O6  UNL     1      -7.518  -0.907   0.923  1.00  0.00           O  
HETATM   23  C17 UNL     1      -5.606  -1.835  -0.095  1.00  0.00           C  
HETATM   24  O7  UNL     1      -5.832  -3.116   0.410  1.00  0.00           O  
HETATM   25  C18 UNL     1      -4.174  -1.677  -0.427  1.00  0.00           C  
HETATM   26  O8  UNL     1      -3.964  -2.218  -1.717  1.00  0.00           O  
HETATM   27  C19 UNL     1       0.004   0.034  -0.214  1.00  0.00           C  
HETATM   28  C20 UNL     1       6.010   0.903  -0.632  1.00  0.00           C  
HETATM   29  C21 UNL     1       7.272   0.782  -0.067  1.00  0.00           C  
HETATM   30  O9  UNL     1       8.418   1.208  -0.705  1.00  0.00           O  
HETATM   31  H1  UNL     1       8.506  -1.606   2.995  1.00  0.00           H  
HETATM   32  H2  UNL     1       9.812  -0.433   3.375  1.00  0.00           H  
HETATM   33  H3  UNL     1       8.057  -0.047   3.815  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.372  -0.668   2.827  1.00  0.00           H  
HETATM   35  H5  UNL     1       4.140  -0.439   1.798  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.598   1.098  -1.631  1.00  0.00           H  
HETATM   37  H7  UNL     1       2.425  -0.184   0.837  1.00  0.00           H  
HETATM   38  H8  UNL     1       1.933   1.374  -2.623  1.00  0.00           H  
HETATM   39  H9  UNL     1      -0.192   1.178  -4.802  1.00  0.00           H  
HETATM   40  H10 UNL     1      -2.319   0.869  -2.565  1.00  0.00           H  
HETATM   41  H11 UNL     1      -3.805   0.190  -1.465  1.00  0.00           H  
HETATM   42  H12 UNL     1      -6.030   0.555  -0.773  1.00  0.00           H  
HETATM   43  H13 UNL     1      -5.874   2.621   0.698  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.930   1.571   2.128  1.00  0.00           H  
HETATM   45  H15 UNL     1      -8.012   2.227   0.246  1.00  0.00           H  
HETATM   46  H16 UNL     1      -5.664  -0.860   1.866  1.00  0.00           H  
HETATM   47  H17 UNL     1      -7.765  -0.999   1.894  1.00  0.00           H  
HETATM   48  H18 UNL     1      -6.223  -1.757  -1.021  1.00  0.00           H  
HETATM   49  H19 UNL     1      -5.271  -3.791  -0.033  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.570  -2.314   0.254  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.055  -2.555  -1.823  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.065  -0.422   0.780  1.00  0.00           H  
HETATM   53  H23 UNL     1       5.966   1.359  -1.619  1.00  0.00           H  
HETATM   54  H24 UNL     1       8.361   1.627  -1.617  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   29
CONECT    4    5   34
CONECT    5    6    6   35
CONECT    6    7   28
CONECT    7    8    8   36
CONECT    8    9   37
CONECT    9   10   10   27
CONECT   10   11   38
CONECT   11   12   13   13
CONECT   12   39
CONECT   13   14   40
CONECT   14   15   27   27
CONECT   15   16
CONECT   16   17   25   41
CONECT   17   18
CONECT   18   19   21   42
CONECT   19   20   43   44
CONECT   20   45
CONECT   21   22   23   46
CONECT   22   47
CONECT   23   24   25   48
CONECT   24   49
CONECT   25   26   50
CONECT   26   51
CONECT   27   52
CONECT   28   29   29   53
CONECT   29   30
CONECT   30   54
END

HMDB0304731
     RDKit          3D
Rose oxide (cis)
 54 56  0  0  0  0  0  0  0  0999 V2000
    8.7468   -0.5155    3.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6300    0.0665    1.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932    0.2132    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2680   -0.2224    1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -0.0872    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680    0.4763    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    0.6370   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    0.2769   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    0.4622   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464    1.0331   -2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078    1.1623   -2.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    1.7512   -3.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601    0.7387   -2.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    0.1692   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -0.2748   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800   -0.2613   -0.4677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3301    0.5779    0.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057    0.5506    0.2877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2934    1.6708    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6791    1.7278    1.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1426   -0.8025    0.8666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5175   -0.9073    0.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6059   -1.8352   -0.0951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8324   -3.1164    0.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -1.6772   -0.4272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9642   -2.2178   -1.7169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    0.0344   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096    0.9034   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    0.7822   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4176    1.2081   -0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057   -1.6061    2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8124   -0.4333    3.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0571   -0.0471    3.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3720   -0.6683    2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -0.4392    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978    1.0983   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246   -0.1837    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    1.3736   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    1.1779   -4.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192    0.8693   -2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8049    0.1897   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0300    0.5554   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8741    2.6214    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304    1.5709    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0116    2.2272    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6636   -0.8601    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7647   -0.9987    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2229   -1.7567   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711   -3.7911   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697   -2.3139    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555   -2.5548   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646   -0.4224    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661    1.3587   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3615    1.6270   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  2  0
  6 28  1  0
 28 29  2  0
 29 30  1  0
 29  3  1  0
 27  9  1  0
 25 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  6
 18 42  1  6
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  1
 22 47  1  0
 23 48  1  6
 24 49  1  0
 25 50  1  1
 26 51  1  0
 27 52  1  0
 28 53  1  0
 30 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(e)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol	ChEBI
(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(e)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol	ChEBI
(e)-Rhaponticin	ChEBI
Ponticin	ChEBI
Rhaponticin	ChEBI
Rhaponticine	ChEBI
Rhapontin	ChEBI
3,5,3'-Trihydroxy-4'-methoxystilbene 3-O-beta-D-glucoside	HMDB

Chemical Formula

C₂₁H₂₄O₉

Average Molecular Weight

420.414

Monoisotopic Molecular Weight

420.142032353

IUPAC Name

(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

rhaponticin

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1

InChI Identifier

InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1

InChI Key

GKAJCVFOJGXVIA-DXKBKAGUSA-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
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Polyol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

glycoside (CHEBI:8824 )
stilbenoid (CHEBI:8824 )
Diphenyl ethers, biphenyls, dibenzyls and stilbenes (C10288 )
Stilbenes (C10288 )
Diphenyl ethers, biphenyls, dibenzyls and stilbenes (LMPK13090002 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304731)

Food

Fruit

Berry

Grape (FooDB: FOOD00369)

Tropical fruit

Lichee (FooDB: FOOD00103)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Beverage

Fermented beverage

Grape wine (FooDB: FOOD00612)

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	0.7	ALOGPS
logP	0.98	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.71	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	149.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.06 m³·mol⁻¹	ChemAxon
Polarizability	42.78 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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
AllCCS	[M+H]+	201.333	32859911
AllCCS	[M+H-H2O]+	198.796	32859911
AllCCS	[M+Na]+	204.335	32859911
AllCCS	[M+NH4]+	203.667	32859911
AllCCS	[M-H]-	196.371	32859911
AllCCS	[M+Na-2H]-	196.961	32859911
AllCCS	[M+HCOO]-	197.76	32859911
DeepCCS	[M+H]+	197.04	30932474
DeepCCS	[M-H]-	195.163	30932474
DeepCCS	[M-2H]-	228.404	30932474
DeepCCS	[M+Na]+	203.391	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rose oxide (cis) 10V, Negative-QTOF	splash10-066r-0160900000-52f1631f17732f86ea56	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rose oxide (cis) 20V, Negative-QTOF	splash10-0a4i-0190100000-fbea488c3513e7392bcf	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rose oxide (cis) 40V, Negative-QTOF	splash10-052f-1090000000-adb01de683c88bc9ef81	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rose oxide (cis) 10V, Negative-QTOF	splash10-0a4i-0090100000-7e6bddb70f90df1491b2	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rose oxide (cis) 20V, Negative-QTOF	splash10-0a4l-0090100000-73dae09f79931afe8995	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rose oxide (cis) 40V, Negative-QTOF	splash10-052f-0090000000-9073a30485ca7187fceb	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rose oxide (cis) 10V, Positive-QTOF	splash10-0ab9-0190500000-408043e9cd116af22f93	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rose oxide (cis) 20V, Positive-QTOF	splash10-0a4i-0390000000-8bc648e2b30939a76a36	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rose oxide (cis) 40V, Positive-QTOF	splash10-0596-1970000000-1deedf78de64cb6129ac	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rose oxide (cis) 10V, Positive-QTOF	splash10-0a4i-0090200000-7995631c58191cd5c357	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rose oxide (cis) 20V, Positive-QTOF	splash10-0a73-0591000000-207a67b5dec3b0e65ecd	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rose oxide (cis) 40V, Positive-QTOF	splash10-0aba-5295100000-5f6f2b34897b9afda34d	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Rhaponticin

METLIN ID

Not Available

PubChem Compound

637213

PDB ID

Not Available

ChEBI ID

8824

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1280351

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Rose oxide (cis) (HMDB0304731)

MOL for HMDB0304731 (Rose oxide (cis))

3D MOL for HMDB0304731 (Rose oxide (cis))

3D SDF for HMDB0304731 (Rose oxide (cis))

3D-SDF for HMDB0304731 (Rose oxide (cis))

PDB for HMDB0304731 (Rose oxide (cis))

3D PDB for HMDB0304731 (Rose oxide (cis))

SMILES for HMDB0304731 (Rose oxide (cis))

INCHI for HMDB0304731 (Rose oxide (cis))

Structure for HMDB0304731 (Rose oxide (cis))

3D Structure for HMDB0304731 (Rose oxide (cis))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra