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Showing metabocard for (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside] (HMDB0040688)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:15:47 UTC
Update Date2022-03-07 02:56:41 UTC
HMDB IDHMDB0040688
Secondary Accession Numbers
  • HMDB40688
Metabolite Identification
Common Name(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside]
Description(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside] belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside] has been detected, but not quantified in, fruits. This could make (3X,5X,10X)-9,10-didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(e)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside].
Structure
Data?1563863577
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040688 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside])


  Mrv0541 05061312032D          

 70 75  0  0  0  0            999 V2000
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M  END
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3D MOL for HMDB0040688 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside])

HMDB0040688
     RDKit          3D
(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyran...
140145  0  0  0  0  0  0  0  0999 V2000
    0.4788   -3.2956    2.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040688 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside])


  Mrv0541 05061312032D          

 70 75  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0040688

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C/C(=O)OC2C(C)OC(OCC3OC(OC(C)(CC4=C(CCC(C)=C4)C(C)=C)C=C)C(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C49H70O21/c1-10-49(8,19-27-17-22(4)11-14-28(27)21(2)3)70-48-44(69-47-41(60)38(57)43(25(7)65-47)68-46-39(58)35(54)33(52)23(5)63-46)36(55)34(53)31(66-48)20-62-45-40(59)37(56)42(24(6)64-45)67-32(51)16-13-26-12-15-29(50)30(18-26)61-9/h10,12-13,15-18,23-25,31,33-48,50,52-60H,1-2,11,14,19-20H2,3-9H3/b16-13-

> <INCHI_KEY>
UGYZEBXYEVENGE-SSZFMOIBSA-N

> <FORMULA>
C49H70O21

> <MOLECULAR_WEIGHT>
995.0675

> <EXACT_MASS>
994.440959302

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
102.98298615365049

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-({2-methyl-1-[5-methyl-2-(prop-1-en-2-yl)cyclohexa-1,5-dien-1-yl]but-3-en-2-yl}oxy)oxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.7671195000000017

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.774588974954481

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.862340099081152

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765054759304654

> <JCHEM_POLAR_SURFACE_AREA>
311.6700000000001

> <JCHEM_REFRACTIVITY>
244.6470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-({2-methyl-1-[5-methyl-2-(prop-1-en-2-yl)cyclohexa-1,5-dien-1-yl]but-3-en-2-yl}oxy)oxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040688 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside])

HMDB0040688
     RDKit          3D
(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyran...
140145  0  0  0  0  0  0  0  0999 V2000
    0.4788   -3.2956    2.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713   -2.1910    3.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -1.4047    4.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -2.5421    4.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -1.0244    5.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -0.2170    5.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727   -0.6658    6.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -2.0270    6.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341   -2.2662    6.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -3.1791    6.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7787    0.2494    6.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    1.6622    5.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    2.0532    5.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136    3.4985    5.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137    1.2073    5.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584   -0.5684    3.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    0.2536    2.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695    1.5762    2.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802    2.4717    1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3475    3.4112    1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682    4.3166    0.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    5.1583    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    4.9357   -0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    4.7393   -1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    4.3923   -2.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179    5.9077   -1.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686    5.3551   -2.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116    5.3622   -3.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190    5.9011   -4.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168    4.7692   -3.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    4.7276   -4.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    5.2480   -5.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    6.3540   -6.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011    6.6640   -7.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032    5.8356   -8.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031    6.1484   -9.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156    4.6864   -8.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    3.8536   -9.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507    2.6654   -8.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    4.4057   -6.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419    6.9482   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781    7.3869   -0.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    6.6103    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    6.9905    1.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471    2.0401    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    2.4828    0.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233    0.5650    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527   -0.0111    0.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845    0.0061    0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609   -1.2678    0.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -1.4981   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340   -1.8821   -1.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372   -3.1764   -1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -3.3309   -3.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581   -3.8592   -1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733   -5.1737   -0.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050   -6.1251   -1.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734   -6.9290   -2.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705   -7.3005   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306   -7.7569   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678   -8.3597   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890   -9.4079   -1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0358   -7.7624   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273   -8.7964    0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152   -6.9906   -1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5806   -6.2069   -0.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066   -3.0889   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935   -2.1668   -1.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829   -2.2959    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415   -1.5057    1.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629   -3.8286    2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   -3.7739    2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -1.8126    3.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050   -2.0786    5.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -3.4247    4.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512   -2.6442    3.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -0.3100    5.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473   -1.8412    6.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463   -3.2937    7.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9189   -1.5778    6.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -3.4546    5.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   -4.0942    6.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383   -3.1735    7.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811   -0.1849    5.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594    0.0928    7.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4185    2.0368    5.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522    2.2542    6.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    4.0371    6.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    3.8287    4.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    3.7806    4.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3680    1.5859    4.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    0.1459    2.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    3.1456    2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    2.8615    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    4.0341    2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    4.9540    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707    3.8168   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    3.6890   -3.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9001    3.8944   -2.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954    5.2814   -3.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326    6.3305   -2.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    4.3023   -2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    4.1967   -4.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120    7.1227   -5.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465    7.5653   -7.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934    6.9628  -10.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    2.9240   -8.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    2.2099   -9.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387    1.9392   -8.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    3.4937   -6.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    7.8766   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    6.6353   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150    7.2026    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680    7.6851    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    2.5370   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    2.0452    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    0.3612   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    0.2682    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    0.6305    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -0.4629   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -3.7597   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -4.4304   -3.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -2.9485   -3.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803   -2.8190   -3.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6522   -3.9313   -2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974   -5.6881   -2.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -6.4488   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -7.1321   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613   -7.5044   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -8.8452   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6429   -9.3362   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231   -7.0895    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9368   -9.0712    1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8308   -7.6954   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1304   -6.6091   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7050   -3.7822    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2437   -1.6580   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366   -3.0411    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7828   -1.1789    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
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  3 16  1  0
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  5 78  1  0
  9 79  1  0
  9 80  1  0
 10 81  1  0
 10 82  1  0
 10 83  1  0
 11 84  1  0
 11 85  1  0
 12 86  1  0
 12 87  1  0
 14 88  1  0
 14 89  1  0
 14 90  1  0
 15 91  1  0
 17 92  1  0
 19 93  1  0
 20 94  1  0
 20 95  1  0
 22 96  1  0
 24 97  1  0
 25 98  1  0
 25 99  1  0
 25100  1  0
 26101  1  0
 30102  1  0
 31103  1  0
 33104  1  0
 34105  1  0
 36106  1  0
 39107  1  0
 39108  1  0
 39109  1  0
 40110  1  0
 41111  1  0
 42112  1  0
 43113  1  0
 44114  1  0
 45115  1  0
 46116  1  0
 47117  1  0
 48118  1  0
 49119  1  0
 51120  1  0
 53121  1  0
 54122  1  0
 54123  1  0
 54124  1  0
 55125  1  0
 57126  1  0
 59127  1  0
 60128  1  0
 60129  1  0
 60130  1  0
 61131  1  0
 62132  1  0
 63133  1  0
 64134  1  0
 65135  1  0
 66136  1  0
 67137  1  0
 68138  1  0
 69139  1  0
 70140  1  0
M  END
Download

PDB for HMDB0040688 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside])

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.231   6.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104  12.471   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564  12.471   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   5.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  21.394   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.781   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.161  16.059   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.565   8.621   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.481   0.055   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.461   8.057   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.104   7.851   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.091   1.389   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.091   4.056   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.104   9.391   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.861   0.055   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.551   4.056   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.564   7.851   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.401   2.723   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.897  10.161   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.621   8.057   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.770  11.701   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.770   7.081   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.541  21.394   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.241   5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.621  16.059   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.861   2.723   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.564   9.391   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.770  10.161   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.401   0.055   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.171   1.389   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.851   9.391   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.781   2.723   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.311  22.728   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.621  10.725   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.851  22.728   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.851  12.058   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.931   4.056   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.311  17.393   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.621  21.394   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.161   5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.541  16.059   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.471   4.056   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.851  17.393   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.311  12.058   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.931   6.724   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.851  20.061   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.311  14.726   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.541  10.725   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.231   9.391   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      20.171  -1.278   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      15.551   1.389   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.541  24.062   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      10.161  10.725   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.621  24.062   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       8.621  13.392   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.161   2.723   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       5.541  18.727   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      10.161  21.394   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       8.621   5.390   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       4.001  16.059   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      21.711   1.389   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      10.161   8.057   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.311  20.061   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      12.471   6.724   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       7.851  14.726   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       6.311   9.391   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      13.241   2.723   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       8.621  18.727   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       5.541  13.392   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       4.001  10.725   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7   25                                                            
CONECT    8   49                                                            
CONECT    9   61                                                            
CONECT   10    1   49                                                       
CONECT   11   14   22                                                       
CONECT   12   15   26                                                       
CONECT   13   16   26                                                       
CONECT   14   11   28                                                       
CONECT   15   12   29                                                       
CONECT   16   13   32                                                       
CONECT   17   22   27                                                       
CONECT   18   26   30                                                       
CONECT   19   27   49                                                       
CONECT   20   31   62                                                       
CONECT   21    2    3   28                                                  
CONECT   22    4   11   17                                                  
CONECT   23    5   33   63                                                  
CONECT   24    6   42   64                                                  
CONECT   25    7   43   65                                                  
CONECT   26   12   13   18                                                  
CONECT   27   17   19   28                                                  
CONECT   28   14   21   27                                                  
CONECT   29   15   30   50                                                  
CONECT   30   18   29   61                                                  
CONECT   31   20   34   66                                                  
CONECT   32   16   51   67                                                  
CONECT   33   23   35   52                                                  
CONECT   34   31   36   53                                                  
CONECT   35   33   39   54                                                  
CONECT   36   34   44   55                                                  
CONECT   37   40   42   56                                                  
CONECT   38   41   43   57                                                  
CONECT   39   35   46   58                                                  
CONECT   40   37   45   59                                                  
CONECT   41   38   47   60                                                  
CONECT   42   24   37   67                                                  
CONECT   43   25   38   68                                                  
CONECT   44   36   48   69                                                  
CONECT   45   40   62   64                                                  
CONECT   46   39   63   68                                                  
CONECT   47   41   65   69                                                  
CONECT   48   44   66   70                                                  
CONECT   49    8   10   19   70                                             
CONECT   50   29                                                            
CONECT   51   32                                                            
CONECT   52   33                                                            
CONECT   53   34                                                            
CONECT   54   35                                                            
CONECT   55   36                                                            
CONECT   56   37                                                            
CONECT   57   38                                                            
CONECT   58   39                                                            
CONECT   59   40                                                            
CONECT   60   41                                                            
CONECT   61    9   30                                                       
CONECT   62   20   45                                                       
CONECT   63   23   46                                                       
CONECT   64   24   45                                                       
CONECT   65   25   47                                                       
CONECT   66   31   48                                                       
CONECT   67   32   42                                                       
CONECT   68   43   46                                                       
CONECT   69   44   47                                                       
CONECT   70   48   49                                                       
MASTER        0    0    0    0    0    0    0    0   70    0  150    0
END
Download

3D PDB for HMDB0040688 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside])

COMPND    HMDB0040688
HETATM    1  C1  UNL     1       0.479  -3.296   2.635  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.771  -2.191   3.266  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.223  -1.405   4.049  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.310  -2.542   4.360  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.221  -1.024   5.405  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.420  -0.217   5.588  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.573  -0.666   6.044  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.873  -2.027   6.447  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.134  -2.266   6.882  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.996  -3.179   6.442  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.779   0.249   6.223  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.622   1.662   5.909  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.288   2.053   5.417  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.114   3.498   5.084  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.314   1.207   5.277  1.00  0.00           C  
HETATM   16  O1  UNL     1      -0.958  -0.568   3.265  1.00  0.00           O  
HETATM   17  C16 UNL     1      -0.317   0.254   2.394  1.00  0.00           C  
HETATM   18  O2  UNL     1      -0.570   1.576   2.644  1.00  0.00           O  
HETATM   19  C17 UNL     1      -0.180   2.472   1.682  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.348   3.411   1.464  1.00  0.00           C  
HETATM   21  O3  UNL     1      -1.168   4.317   0.445  1.00  0.00           O  
HETATM   22  C19 UNL     1      -2.279   5.158   0.455  1.00  0.00           C  
HETATM   23  O4  UNL     1      -3.036   4.936  -0.727  1.00  0.00           O  
HETATM   24  C20 UNL     1      -2.142   4.739  -1.736  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.934   4.392  -2.990  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.218   5.908  -1.967  1.00  0.00           C  
HETATM   27  O5  UNL     1       0.069   5.355  -2.155  1.00  0.00           O  
HETATM   28  C23 UNL     1       0.712   5.362  -3.420  1.00  0.00           C  
HETATM   29  O6  UNL     1       0.019   5.901  -4.293  1.00  0.00           O  
HETATM   30  C24 UNL     1       2.017   4.769  -3.510  1.00  0.00           C  
HETATM   31  C25 UNL     1       2.748   4.728  -4.565  1.00  0.00           C  
HETATM   32  C26 UNL     1       2.486   5.248  -5.857  1.00  0.00           C  
HETATM   33  C27 UNL     1       1.802   6.354  -6.235  1.00  0.00           C  
HETATM   34  C28 UNL     1       1.501   6.664  -7.566  1.00  0.00           C  
HETATM   35  C29 UNL     1       1.903   5.836  -8.580  1.00  0.00           C  
HETATM   36  O7  UNL     1       1.603   6.148  -9.883  1.00  0.00           O  
HETATM   37  C30 UNL     1       2.616   4.686  -8.231  1.00  0.00           C  
HETATM   38  O8  UNL     1       3.020   3.854  -9.268  1.00  0.00           O  
HETATM   39  C31 UNL     1       3.751   2.665  -8.998  1.00  0.00           C  
HETATM   40  C32 UNL     1       2.894   4.406  -6.929  1.00  0.00           C  
HETATM   41  C33 UNL     1      -1.242   6.948  -0.931  1.00  0.00           C  
HETATM   42  O9  UNL     1       0.078   7.387  -0.654  1.00  0.00           O  
HETATM   43  C34 UNL     1      -1.874   6.610   0.387  1.00  0.00           C  
HETATM   44  O10 UNL     1      -1.058   6.990   1.465  1.00  0.00           O  
HETATM   45  C35 UNL     1       0.547   2.040   0.496  1.00  0.00           C  
HETATM   46  O11 UNL     1       1.888   2.483   0.476  1.00  0.00           O  
HETATM   47  C36 UNL     1       0.523   0.565   0.192  1.00  0.00           C  
HETATM   48  O12 UNL     1       1.653  -0.011   0.751  1.00  0.00           O  
HETATM   49  C37 UNL     1      -0.685   0.006   0.959  1.00  0.00           C  
HETATM   50  O13 UNL     1      -0.961  -1.268   0.664  1.00  0.00           O  
HETATM   51  C38 UNL     1      -2.118  -1.498  -0.043  1.00  0.00           C  
HETATM   52  O14 UNL     1      -1.734  -1.882  -1.311  1.00  0.00           O  
HETATM   53  C39 UNL     1      -1.837  -3.176  -1.640  1.00  0.00           C  
HETATM   54  C40 UNL     1      -1.447  -3.331  -3.114  1.00  0.00           C  
HETATM   55  C41 UNL     1      -3.158  -3.859  -1.370  1.00  0.00           C  
HETATM   56  O15 UNL     1      -2.973  -5.174  -0.934  1.00  0.00           O  
HETATM   57  C42 UNL     1      -3.405  -6.125  -1.856  1.00  0.00           C  
HETATM   58  O16 UNL     1      -2.273  -6.929  -2.120  1.00  0.00           O  
HETATM   59  C43 UNL     1      -1.770  -7.300  -0.876  1.00  0.00           C  
HETATM   60  C44 UNL     1      -0.331  -7.757  -0.966  1.00  0.00           C  
HETATM   61  C45 UNL     1      -2.668  -8.360  -0.300  1.00  0.00           C  
HETATM   62  O17 UNL     1      -2.789  -9.408  -1.204  1.00  0.00           O  
HETATM   63  C46 UNL     1      -4.036  -7.762  -0.076  1.00  0.00           C  
HETATM   64  O18 UNL     1      -4.927  -8.796   0.186  1.00  0.00           O  
HETATM   65  C47 UNL     1      -4.515  -6.991  -1.288  1.00  0.00           C  
HETATM   66  O19 UNL     1      -5.581  -6.207  -0.933  1.00  0.00           O  
HETATM   67  C48 UNL     1      -4.007  -3.089  -0.414  1.00  0.00           C  
HETATM   68  O20 UNL     1      -4.793  -2.167  -1.130  1.00  0.00           O  
HETATM   69  C49 UNL     1      -3.183  -2.296   0.583  1.00  0.00           C  
HETATM   70  O21 UNL     1      -4.042  -1.506   1.343  1.00  0.00           O  
HETATM   71  H1  UNL     1       1.263  -3.829   2.075  1.00  0.00           H  
HETATM   72  H2  UNL     1      -0.494  -3.774   2.596  1.00  0.00           H  
HETATM   73  H3  UNL     1       1.784  -1.813   3.230  1.00  0.00           H  
HETATM   74  H4  UNL     1      -1.905  -2.079   5.167  1.00  0.00           H  
HETATM   75  H5  UNL     1      -0.742  -3.425   4.634  1.00  0.00           H  
HETATM   76  H6  UNL     1      -1.951  -2.644   3.484  1.00  0.00           H  
HETATM   77  H7  UNL     1      -0.673  -0.310   5.786  1.00  0.00           H  
HETATM   78  H8  UNL     1       0.047  -1.841   6.120  1.00  0.00           H  
HETATM   79  H9  UNL     1       4.346  -3.294   7.182  1.00  0.00           H  
HETATM   80  H10 UNL     1       4.919  -1.578   6.951  1.00  0.00           H  
HETATM   81  H11 UNL     1       1.476  -3.455   5.538  1.00  0.00           H  
HETATM   82  H12 UNL     1       2.680  -4.094   6.701  1.00  0.00           H  
HETATM   83  H13 UNL     1       1.338  -3.174   7.354  1.00  0.00           H  
HETATM   84  H14 UNL     1       4.581  -0.185   5.593  1.00  0.00           H  
HETATM   85  H15 UNL     1       4.059   0.093   7.310  1.00  0.00           H  
HETATM   86  H16 UNL     1       4.418   2.037   5.201  1.00  0.00           H  
HETATM   87  H17 UNL     1       3.852   2.254   6.858  1.00  0.00           H  
HETATM   88  H18 UNL     1       2.371   4.037   6.043  1.00  0.00           H  
HETATM   89  H19 UNL     1       2.863   3.829   4.329  1.00  0.00           H  
HETATM   90  H20 UNL     1       1.093   3.781   4.832  1.00  0.00           H  
HETATM   91  H21 UNL     1       0.368   1.586   4.953  1.00  0.00           H  
HETATM   92  H22 UNL     1       0.809   0.146   2.464  1.00  0.00           H  
HETATM   93  H23 UNL     1       0.561   3.146   2.266  1.00  0.00           H  
HETATM   94  H24 UNL     1      -2.320   2.862   1.330  1.00  0.00           H  
HETATM   95  H25 UNL     1      -1.538   4.034   2.389  1.00  0.00           H  
HETATM   96  H26 UNL     1      -2.953   4.954   1.317  1.00  0.00           H  
HETATM   97  H27 UNL     1      -1.571   3.817  -1.490  1.00  0.00           H  
HETATM   98  H28 UNL     1      -2.349   3.689  -3.596  1.00  0.00           H  
HETATM   99  H29 UNL     1      -3.900   3.894  -2.722  1.00  0.00           H  
HETATM  100  H30 UNL     1      -3.195   5.281  -3.594  1.00  0.00           H  
HETATM  101  H31 UNL     1      -1.533   6.331  -2.963  1.00  0.00           H  
HETATM  102  H32 UNL     1       2.424   4.302  -2.558  1.00  0.00           H  
HETATM  103  H33 UNL     1       3.748   4.197  -4.420  1.00  0.00           H  
HETATM  104  H34 UNL     1       1.512   7.123  -5.525  1.00  0.00           H  
HETATM  105  H35 UNL     1       0.946   7.565  -7.810  1.00  0.00           H  
HETATM  106  H36 UNL     1       1.093   6.963 -10.129  1.00  0.00           H  
HETATM  107  H37 UNL     1       4.632   2.924  -8.383  1.00  0.00           H  
HETATM  108  H38 UNL     1       4.104   2.210  -9.948  1.00  0.00           H  
HETATM  109  H39 UNL     1       3.139   1.939  -8.392  1.00  0.00           H  
HETATM  110  H40 UNL     1       3.455   3.494  -6.720  1.00  0.00           H  
HETATM  111  H41 UNL     1      -1.736   7.877  -1.347  1.00  0.00           H  
HETATM  112  H42 UNL     1       0.668   6.635  -0.389  1.00  0.00           H  
HETATM  113  H43 UNL     1      -2.815   7.203   0.500  1.00  0.00           H  
HETATM  114  H44 UNL     1      -1.468   7.685   2.035  1.00  0.00           H  
HETATM  115  H45 UNL     1       0.088   2.537  -0.400  1.00  0.00           H  
HETATM  116  H46 UNL     1       2.396   2.045   1.228  1.00  0.00           H  
HETATM  117  H47 UNL     1       0.499   0.361  -0.871  1.00  0.00           H  
HETATM  118  H48 UNL     1       2.419   0.268   0.177  1.00  0.00           H  
HETATM  119  H49 UNL     1      -1.575   0.630   0.681  1.00  0.00           H  
HETATM  120  H50 UNL     1      -2.560  -0.463  -0.204  1.00  0.00           H  
HETATM  121  H51 UNL     1      -1.071  -3.760  -1.078  1.00  0.00           H  
HETATM  122  H52 UNL     1      -1.443  -4.430  -3.293  1.00  0.00           H  
HETATM  123  H53 UNL     1      -0.414  -2.948  -3.210  1.00  0.00           H  
HETATM  124  H54 UNL     1      -2.180  -2.819  -3.770  1.00  0.00           H  
HETATM  125  H55 UNL     1      -3.652  -3.931  -2.360  1.00  0.00           H  
HETATM  126  H56 UNL     1      -3.797  -5.688  -2.783  1.00  0.00           H  
HETATM  127  H57 UNL     1      -1.799  -6.449  -0.146  1.00  0.00           H  
HETATM  128  H58 UNL     1       0.156  -7.132  -1.756  1.00  0.00           H  
HETATM  129  H59 UNL     1       0.161  -7.504  -0.009  1.00  0.00           H  
HETATM  130  H60 UNL     1      -0.290  -8.845  -1.193  1.00  0.00           H  
HETATM  131  H61 UNL     1      -2.316  -8.705   0.704  1.00  0.00           H  
HETATM  132  H62 UNL     1      -3.643  -9.336  -1.664  1.00  0.00           H  
HETATM  133  H63 UNL     1      -4.023  -7.089   0.804  1.00  0.00           H  
HETATM  134  H64 UNL     1      -4.937  -9.071   1.143  1.00  0.00           H  
HETATM  135  H65 UNL     1      -4.831  -7.695  -2.079  1.00  0.00           H  
HETATM  136  H66 UNL     1      -6.130  -6.609  -0.188  1.00  0.00           H  
HETATM  137  H67 UNL     1      -4.705  -3.782   0.083  1.00  0.00           H  
HETATM  138  H68 UNL     1      -4.244  -1.658  -1.779  1.00  0.00           H  
HETATM  139  H69 UNL     1      -2.737  -3.041   1.271  1.00  0.00           H  
HETATM  140  H70 UNL     1      -4.783  -1.179   0.806  1.00  0.00           H  
CONECT    1    2    2   71   72
CONECT    2    3   73
CONECT    3    4    5   16
CONECT    4   74   75   76
CONECT    5    6   77   78
CONECT    6    7    7   15
CONECT    7    8   11
CONECT    8    9    9   10
CONECT    9   79   80
CONECT   10   81   82   83
CONECT   11   12   84   85
CONECT   12   13   86   87
CONECT   13   14   15   15
CONECT   14   88   89   90
CONECT   15   91
CONECT   16   17
CONECT   17   18   49   92
CONECT   18   19
CONECT   19   20   45   93
CONECT   20   21   94   95
CONECT   21   22
CONECT   22   23   43   96
CONECT   23   24
CONECT   24   25   26   97
CONECT   25   98   99  100
CONECT   26   27   41  101
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   31  102
CONECT   31   32  103
CONECT   32   33   33   40
CONECT   33   34  104
CONECT   34   35   35  105
CONECT   35   36   37
CONECT   36  106
CONECT   37   38   40   40
CONECT   38   39
CONECT   39  107  108  109
CONECT   40  110
CONECT   41   42   43  111
CONECT   42  112
CONECT   43   44  113
CONECT   44  114
CONECT   45   46   47  115
CONECT   46  116
CONECT   47   48   49  117
CONECT   48  118
CONECT   49   50  119
CONECT   50   51
CONECT   51   52   69  120
CONECT   52   53
CONECT   53   54   55  121
CONECT   54  122  123  124
CONECT   55   56   67  125
CONECT   56   57
CONECT   57   58   65  126
CONECT   58   59
CONECT   59   60   61  127
CONECT   60  128  129  130
CONECT   61   62   63  131
CONECT   62  132
CONECT   63   64   65  133
CONECT   64  134
CONECT   65   66  135
CONECT   66  136
CONECT   67   68   69  137
CONECT   68  138
CONECT   69   70  139
CONECT   70  140
END
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SMILES for HMDB0040688 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside])

COC1=C(O)C=CC(\C=C/C(=O)OC2C(C)OC(OCC3OC(OC(C)(CC4=C(CCC(C)=C4)C(C)=C)C=C)C(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)=C1
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INCHI for HMDB0040688 ((3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside])

InChI=1S/C49H70O21/c1-10-49(8,19-27-17-22(4)11-14-28(27)21(2)3)70-48-44(69-47-41(60)38(57)43(25(7)65-47)68-46-39(58)35(54)33(52)23(5)63-46)36(55)34(53)31(66-48)20-62-45-40(59)37(56)42(24(6)64-45)67-32(51)16-13-26-12-15-29(50)30(18-26)61-9/h10,12-13,15-18,23-25,31,33-48,50,52-60H,1-2,11,14,19-20H2,3-9H3/b16-13-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-({2-methyl-1-[5-methyl-2-(prop-1-en-2-yl)cyclohexa-1,5-dien-1-yl]but-3-en-2-yl}oxy)oxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acidGenerator
Chemical FormulaC49H70O21
Average Molecular Weight995.0675
Monoisotopic Molecular Weight994.440959302
IUPAC Name6-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-({2-methyl-1-[5-methyl-2-(prop-1-en-2-yl)cyclohexa-1,5-dien-1-yl]but-3-en-2-yl}oxy)oxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Traditional Name6-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-({2-methyl-1-[5-methyl-2-(prop-1-en-2-yl)cyclohexa-1,5-dien-1-yl]but-3-en-2-yl}oxy)oxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CAS Registry Number143363-61-5
SMILES
COC1=C(O)C=CC(\C=C/C(=O)OC2C(C)OC(OCC3OC(OC(C)(CC4=C(CCC(C)=C4)C(C)=C)C=C)C(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)=C1
InChI Identifier
InChI=1S/C49H70O21/c1-10-49(8,19-27-17-22(4)11-14-28(27)21(2)3)70-48-44(69-47-41(60)38(57)43(25(7)65-47)68-46-39(58)35(54)33(52)23(5)63-46)36(55)34(53)31(66-48)20-62-45-40(59)37(56)42(24(6)64-45)67-32(51)16-13-26-12-15-29(50)30(18-26)61-9/h10,12-13,15-18,23-25,31,33-48,50,52-60H,1-2,11,14,19-20H2,3-9H3/b16-13-
InChI KeyUGYZEBXYEVENGE-SSZFMOIBSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • Sesquiterpenoid
  • Cyclofarsesane sesquiterpenoid
  • Cinnamic acid ester
  • Hydroxycinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Cinnamic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Methoxyphenol
  • Phenol ether
  • Styrene
  • Phenoxy compound
  • Methoxybenzene
  • Anisole
  • Fatty acid ester
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Oxane
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Monocarboxylic acid or derivatives
  • Polyol
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.4 g/LALOGPS
logP1.3ALOGPS
logP1.77ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)9.86ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area311.67 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity244.65 m³·mol⁻¹ChemAxon
Polarizability102.98 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+296.27630932474
DeepCCS[M-H]-294.23430932474
DeepCCS[M-2H]-328.01930932474
DeepCCS[M+Na]+302.32230932474
AllCCS[M+H]+305.032859911
AllCCS[M+H-H2O]+305.632859911
AllCCS[M+NH4]+304.432859911
AllCCS[M+Na]+304.332859911
AllCCS[M-H]-265.332859911
AllCCS[M+Na-2H]-271.232859911
AllCCS[M+HCOO]-277.732859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside] 10V, Positive-QTOFsplash10-0v09-0591013245-acffb711740388ce2d5f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside] 20V, Positive-QTOFsplash10-0gdi-0792032220-6def25b2a5f02ad675d42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside] 40V, Positive-QTOFsplash10-0gdi-2971023111-03c730de4795fb83f5f42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside] 10V, Negative-QTOFsplash10-0694-3795213337-f48a5693409e6ebd8c242017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside] 20V, Negative-QTOFsplash10-069c-4965011115-c6233840202a9fafffe02017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside] 40V, Negative-QTOFsplash10-07vl-2952000100-206f2514d79d924584b02017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside] 10V, Negative-QTOFsplash10-0006-0300001209-656990f7a2c50de2a5af2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside] 20V, Negative-QTOFsplash10-009y-0920002126-2136b18a746b29a01b942021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside] 40V, Negative-QTOFsplash10-008c-0900000014-4e0a604a4fbf37b564302021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside] 10V, Positive-QTOFsplash10-003s-0910000001-d60403e53998670c10272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside] 20V, Positive-QTOFsplash10-015a-3900000000-29b4e1d18bd417cb55d12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside] 40V, Positive-QTOFsplash10-015a-5920000002-7ad01c665a827f3ba35c2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020487
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752908
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .