Hmdb loader

Showing metabocard for Foeniculoside IV (HMDB0040128)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:40:06 UTC
Update Date2022-03-07 02:56:28 UTC
HMDB IDHMDB0040128
Secondary Accession Numbers
  • HMDB40128
Metabolite Identification
Common NameFoeniculoside IV
DescriptionFoeniculoside IV belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Foeniculoside IV has been detected, but not quantified in, fennels (Foeniculum vulgare) and herbs and spices. This could make foeniculoside IV a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Foeniculoside IV.
Structure
Data?1563863494
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040128 (Foeniculoside IV)


  Mrv0541 05061311382D          

 84 94  0  0  0  0            999 V2000
    5.1741    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0040128 (Foeniculoside IV)

HMDB0040128
     RDKit          3D
Foeniculoside IV
146156  0  0  0  0  0  0  0  0999 V2000
   -5.9774   -5.5291    1.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878   -6.0556    1.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356   -5.5204    2.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -5.9653    2.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -5.3395    3.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201   -4.5177    2.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -4.5059    2.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454   -5.3441    3.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183   -5.3071    3.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215   -6.1640    3.8470 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0905   -2.6717    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0626    7.7104    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    8.3257    2.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    3.6142    1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353    2.3365    1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    1.5751    2.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    0.4983    2.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -0.5314    3.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213   -0.8191    3.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -1.7311    4.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361   -2.3804    5.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040128 (Foeniculoside IV)


  Mrv0541 05061311382D          

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M  END
> <DATABASE_ID>
HMDB0040128

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(C3C(OC4=C3C(\C=C\C3=CC=C(O)C=C3)=CC(OC3OC(CO)C(O)C(O)C3O)=C4)C3=CC=C(O)C=C3)=C3C(C(OC3=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C60H62O24/c61-22-40-47(68)50(71)53(74)58(82-40)77-34-17-29(15-33(67)18-34)44-45-37(19-36(79-60-55(76)52(73)49(70)42(24-63)84-60)21-39(45)81-56(44)26-5-11-31(65)12-6-26)46-43-28(4-1-25-2-9-30(64)10-3-25)16-35(78-59-54(75)51(72)48(69)41(23-62)83-59)20-38(43)80-57(46)27-7-13-32(66)14-8-27/h1-21,40-42,44,46-76H,22-24H2/b4-1+

> <INCHI_KEY>
OERCOQRGXRNZRU-DAFODLJHSA-N

> <FORMULA>
C60H62O24

> <MOLECULAR_WEIGHT>
1167.1199

> <EXACT_MASS>
1166.363102912

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
115.93239978777007

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.7143937736666672

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.272576090780245

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.844629424066204

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789465902358707

> <JCHEM_POLAR_SURFACE_AREA>
397.5200000000001

> <JCHEM_REFRACTIVITY>
289.05670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040128 (Foeniculoside IV)

HMDB0040128
     RDKit          3D
Foeniculoside IV
146156  0  0  0  0  0  0  0  0999 V2000
   -5.9774   -5.5291    1.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878   -6.0556    1.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356   -5.5204    2.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -5.9653    2.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -5.3395    3.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201   -4.5177    2.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -4.5059    2.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454   -5.3441    3.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183   -5.3071    3.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215   -6.1640    3.8470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -4.4057    2.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364   -3.5553    1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905   -2.6717    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -1.9247   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589   -2.8410   -1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -2.5184   -1.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -1.2786   -1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -0.8791   -2.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -1.6101   -2.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -1.1798   -4.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938    0.0795   -4.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440    0.3792   -5.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234    0.3476   -6.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780    0.1491   -4.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441    0.3112   -5.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622   -1.1316   -3.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9720   -0.8242   -2.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8163   -1.6434   -2.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921   -0.9661   -1.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   -0.3630   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798   -0.6691    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    0.3733    0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    1.7363    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402    2.3425   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    1.8583   -2.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163    0.8782   -2.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086    0.6035   -4.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072   -0.5316   -4.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   -0.8638   -5.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -0.0414   -6.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   -0.3685   -8.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    1.0960   -6.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766    1.4087   -5.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    3.6274   -0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    4.2403    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740    5.4643    0.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265    6.3069    1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412    6.1339    1.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981    6.6742    0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343    6.5054    1.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257    5.1763    1.9235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315    8.1620    0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    8.8178    1.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312    8.5468    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    8.6343   -1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626    7.7104    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    8.3257    2.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    3.6142    1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353    2.3365    1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    1.5751    2.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    0.4983    2.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -0.5314    3.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213   -0.8191    3.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -1.7311    4.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361   -2.3804    5.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -3.2939    6.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -2.0944    4.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -1.1790    3.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   -4.0049   -1.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504   -3.6868   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813   -3.2314   -1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2473   -2.1883   -1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2039   -1.7788   -2.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3068   -2.4332   -3.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2451   -2.0704   -4.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454   -3.4940   -3.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123   -3.8835   -2.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990   -3.6140    1.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -4.6698    4.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610   -4.1331    5.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205   -3.5858    4.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373   -2.3463    4.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416   -3.9998    2.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828   -3.5316    1.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2534   -5.7554    2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7971   -7.1534    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909   -5.7776    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128   -5.8796    3.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -6.1422    4.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   -6.0770    4.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -7.0732    3.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112   -4.3623    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9475   -2.1763    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030   -3.2431   -2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281   -2.6677   -2.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151    0.8741   -3.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805    1.3781   -6.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221   -0.3977   -6.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162   -0.5347   -6.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4899    0.9943   -3.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0770    1.2436   -5.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337   -1.8695   -4.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8321    0.0606   -2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474   -2.7016   -2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7504   -1.2010   -3.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8332    6.1365   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840    7.0286    2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8729    6.9714    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560    4.6117    2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979    8.4556   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711    8.9302    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    9.6026    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    7.8321   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    7.6909    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    9.3134    2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941    4.0511    2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188    0.9975    2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -0.3360    3.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381   -1.9641    4.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536   -4.2744    5.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845   -2.6000    5.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730   -0.9897    3.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804   -4.6118   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -1.6209   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8718   -0.9512   -2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -1.3695   -5.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210   -4.0115   -4.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196   -4.7057   -3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396   -2.9666    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291   -5.4379    5.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -4.6131    5.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087   -3.5597    4.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365   -1.7767    3.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8595   -3.5880    2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229   -4.1088    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 84146  1  0
M  END
Download

PDB for HMDB0040128 (Foeniculoside IV)

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       9.658   0.963   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.641   2.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.104   3.572   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.152   0.643   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.090   4.176   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.948  -1.964   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.823  -3.862   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.117   4.212   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.580   5.036   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.630   4.176   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.147  -3.046   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.727  -4.943   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.707  -1.967   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.741  -1.130   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.465   1.249   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.922  -0.985   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.724  -3.751   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.134   2.427   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.433  -2.371   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.676  -0.822   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.825   0.407   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.086   5.357   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.242  -4.536   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.633  -1.827   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.839   0.552   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.231  -3.431   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.694  -2.607   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.170  -1.142   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.924  -0.237   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.678  -1.142   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.924  10.543   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      11.562   6.821   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -4.940   2.843   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.046  -3.254   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -3.283   1.240   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       9.261  -4.576   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       7.591  10.543   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.259   9.003   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      10.259   5.923   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       4.154  -2.607   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       6.258   6.693   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       5.296  -8.145   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.803  -7.825   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       7.833  -8.970   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       9.340  -8.650   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       9.815  -7.185   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       8.785  -6.040   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       4.266  -7.001   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       7.357 -10.434   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      10.370  -9.794   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      11.322  -6.865   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       7.279  -6.360   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -8.400   1.883   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -7.155   0.977   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -7.316  -0.554   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -6.071  -1.460   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -4.664  -0.834   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -4.502   0.697   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      -9.807   1.257   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -8.723  -1.180   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -6.233  -2.991   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -3.418  -1.740   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -5.747   1.603   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -0.854  -5.618   0.000  0.00  0.00           O+0
CONECT    1    4   23                                                       
CONECT    2    9   23                                                       
CONECT    3   10   23                                                       
CONECT    4    1   26                                                       
CONECT    5   11   24                                                       
CONECT    6   12   24                                                       
CONECT    7   13   25                                                       
CONECT    8   14   25                                                       
CONECT    9    2   28                                                       
CONECT   10    3   28                                                       
CONECT   11    5   29                                                       
CONECT   12    6   29                                                       
CONECT   13    7   30                                                       
CONECT   14    8   30                                                       
CONECT   15   26   33                                                       
CONECT   16   27   31                                                       
CONECT   17   27   32                                                       
CONECT   18   31   32                                                       
CONECT   19   33   36                                                       
CONECT   20   34   35                                                       
CONECT   21   34   37                                                       
CONECT   22   38   49                                                       
CONECT   23    1    2    3                                                  
CONECT   24    5    6   46                                                  
CONECT   25    7    8   47                                                  
CONECT   26    4   15   39                                                  
CONECT   27   16   17   40                                                  
CONECT   28    9   10   50                                                  
CONECT   29   11   12   51                                                  
CONECT   30   13   14   84                                                  
CONECT   31   16   18   52                                                  
CONECT   32   17   18   53                                                  
CONECT   33   15   19   54                                                  
CONECT   34   20   21   58                                                  
CONECT   35   20   41   42                                                  
CONECT   36   19   39   59                                                  
CONECT   37   21   41   60                                                  
CONECT   38   22   43   61                                                  
CONECT   39   26   36   42                                                  
CONECT   40   27   41   46                                                  
CONECT   41   35   37   40                                                  
CONECT   42   35   39   47                                                  
CONECT   43   38   44   55                                                  
CONECT   44   43   45   56                                                  
CONECT   45   44   48   57                                                  
CONECT   46   24   40   60                                                  
CONECT   47   25   42   59                                                  
CONECT   48   45   58   61                                                  
CONECT   49   22                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   31                                                            
CONECT   53   32   78                                                       
CONECT   54   33   67                                                       
CONECT   55   43                                                            
CONECT   56   44                                                            
CONECT   57   45                                                            
CONECT   58   34   48                                                       
CONECT   59   36   47                                                       
CONECT   60   37   46                                                       
CONECT   61   38   48                                                       
CONECT   62   63   68                                                       
CONECT   63   62   64   72                                                  
CONECT   64   63   65   69                                                  
CONECT   65   64   66   70                                                  
CONECT   66   65   67   71                                                  
CONECT   67   66   72   54                                                  
CONECT   68   62                                                            
CONECT   69   64                                                            
CONECT   70   65                                                            
CONECT   71   66                                                            
CONECT   72   63   67                                                       
CONECT   73   74   79                                                       
CONECT   74   73   75   83                                                  
CONECT   75   74   76   80                                                  
CONECT   76   75   77   81                                                  
CONECT   77   76   78   82                                                  
CONECT   78   77   83   53                                                  
CONECT   79   73                                                            
CONECT   80   75                                                            
CONECT   81   76                                                            
CONECT   82   77                                                            
CONECT   83   74   78                                                       
CONECT   84   30                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  188    0
END
Download

3D PDB for HMDB0040128 (Foeniculoside IV)

COMPND    HMDB0040128
HETATM    1  O1  UNL     1      -5.977  -5.529   1.855  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.688  -6.056   1.648  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.836  -5.520   2.786  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.544  -5.965   2.703  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.631  -5.339   3.547  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.820  -4.518   2.789  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.530  -4.506   2.630  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.345  -5.344   3.326  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.718  -5.307   3.131  1.00  0.00           C  
HETATM   10  O4  UNL     1       3.521  -6.164   3.847  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.246  -4.406   2.217  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.436  -3.555   1.507  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.091  -2.672   0.434  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.004  -1.925  -0.178  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.359  -2.841  -1.022  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.190  -2.518  -1.645  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.373  -1.279  -1.455  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.548  -0.879  -2.046  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.352  -1.610  -2.888  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.277  -1.180  -4.224  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.794   0.080  -4.420  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.644   0.379  -5.911  1.00  0.00           C  
HETATM   23  O7  UNL     1      -1.323   0.348  -6.307  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.278   0.149  -4.117  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.044   0.311  -5.279  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.762  -1.132  -3.475  1.00  0.00           C  
HETATM   27  O9  UNL     1      -5.972  -0.824  -2.841  1.00  0.00           O  
HETATM   28  C19 UNL     1      -3.816  -1.643  -2.435  1.00  0.00           C  
HETATM   29  O10 UNL     1      -3.892  -0.966  -1.239  1.00  0.00           O  
HETATM   30  C20 UNL     1       0.293  -0.363  -0.608  1.00  0.00           C  
HETATM   31  C21 UNL     1       1.480  -0.669   0.031  1.00  0.00           C  
HETATM   32  C22 UNL     1       2.219   0.373   0.690  1.00  0.00           C  
HETATM   33  C23 UNL     1       1.666   1.736   0.284  1.00  0.00           C  
HETATM   34  C24 UNL     1       1.440   2.343  -0.921  1.00  0.00           C  
HETATM   35  C25 UNL     1       1.791   1.858  -2.230  1.00  0.00           C  
HETATM   36  C26 UNL     1       2.516   0.878  -2.660  1.00  0.00           C  
HETATM   37  C27 UNL     1       2.709   0.604  -4.089  1.00  0.00           C  
HETATM   38  C28 UNL     1       3.407  -0.532  -4.455  1.00  0.00           C  
HETATM   39  C29 UNL     1       3.672  -0.864  -5.767  1.00  0.00           C  
HETATM   40  C30 UNL     1       3.230  -0.041  -6.783  1.00  0.00           C  
HETATM   41  O11 UNL     1       3.493  -0.369  -8.118  1.00  0.00           O  
HETATM   42  C31 UNL     1       2.530   1.096  -6.441  1.00  0.00           C  
HETATM   43  C32 UNL     1       2.277   1.409  -5.107  1.00  0.00           C  
HETATM   44  C33 UNL     1       0.839   3.627  -0.851  1.00  0.00           C  
HETATM   45  C34 UNL     1       0.501   4.240   0.311  1.00  0.00           C  
HETATM   46  O12 UNL     1      -0.074   5.464   0.266  1.00  0.00           O  
HETATM   47  C35 UNL     1      -0.427   6.307   1.304  1.00  0.00           C  
HETATM   48  O13 UNL     1      -1.741   6.134   1.737  1.00  0.00           O  
HETATM   49  C36 UNL     1      -2.698   6.674   0.929  1.00  0.00           C  
HETATM   50  C37 UNL     1      -4.034   6.505   1.672  1.00  0.00           C  
HETATM   51  O14 UNL     1      -4.326   5.176   1.924  1.00  0.00           O  
HETATM   52  C38 UNL     1      -2.531   8.162   0.720  1.00  0.00           C  
HETATM   53  O15 UNL     1      -3.000   8.818   1.861  1.00  0.00           O  
HETATM   54  C39 UNL     1      -1.131   8.547   0.363  1.00  0.00           C  
HETATM   55  O16 UNL     1      -0.983   8.634  -1.038  1.00  0.00           O  
HETATM   56  C40 UNL     1      -0.063   7.710   1.000  1.00  0.00           C  
HETATM   57  O17 UNL     1       0.408   8.326   2.157  1.00  0.00           O  
HETATM   58  C41 UNL     1       0.741   3.614   1.489  1.00  0.00           C  
HETATM   59  C42 UNL     1       1.335   2.336   1.467  1.00  0.00           C  
HETATM   60  O18 UNL     1       1.638   1.575   2.572  1.00  0.00           O  
HETATM   61  C43 UNL     1       2.475   0.498   2.088  1.00  0.00           C  
HETATM   62  C44 UNL     1       2.269  -0.531   3.073  1.00  0.00           C  
HETATM   63  C45 UNL     1       1.021  -0.819   3.536  1.00  0.00           C  
HETATM   64  C46 UNL     1       0.863  -1.731   4.546  1.00  0.00           C  
HETATM   65  C47 UNL     1       1.936  -2.380   5.123  1.00  0.00           C  
HETATM   66  O19 UNL     1       1.784  -3.294   6.141  1.00  0.00           O  
HETATM   67  C48 UNL     1       3.206  -2.094   4.655  1.00  0.00           C  
HETATM   68  C49 UNL     1       3.341  -1.179   3.643  1.00  0.00           C  
HETATM   69  O20 UNL     1       2.117  -4.005  -1.070  1.00  0.00           O  
HETATM   70  C50 UNL     1       3.450  -3.687  -0.656  1.00  0.00           C  
HETATM   71  C51 UNL     1       4.381  -3.231  -1.636  1.00  0.00           C  
HETATM   72  C52 UNL     1       5.247  -2.188  -1.415  1.00  0.00           C  
HETATM   73  C53 UNL     1       6.204  -1.779  -2.345  1.00  0.00           C  
HETATM   74  C54 UNL     1       6.307  -2.433  -3.550  1.00  0.00           C  
HETATM   75  O21 UNL     1       7.245  -2.070  -4.518  1.00  0.00           O  
HETATM   76  C55 UNL     1       5.445  -3.494  -3.811  1.00  0.00           C  
HETATM   77  C56 UNL     1       4.512  -3.883  -2.889  1.00  0.00           C  
HETATM   78  C57 UNL     1       1.099  -3.614   1.722  1.00  0.00           C  
HETATM   79  C58 UNL     1      -2.397  -4.670   4.657  1.00  0.00           C  
HETATM   80  O22 UNL     1      -1.561  -4.133   5.596  1.00  0.00           O  
HETATM   81  C59 UNL     1      -3.321  -3.586   4.138  1.00  0.00           C  
HETATM   82  O23 UNL     1      -2.737  -2.346   4.147  1.00  0.00           O  
HETATM   83  C60 UNL     1      -3.842  -4.000   2.755  1.00  0.00           C  
HETATM   84  O24 UNL     1      -2.983  -3.532   1.768  1.00  0.00           O  
HETATM   85  H1  UNL     1      -6.253  -5.755   2.783  1.00  0.00           H  
HETATM   86  H2  UNL     1      -4.797  -7.153   1.756  1.00  0.00           H  
HETATM   87  H3  UNL     1      -4.291  -5.778   0.656  1.00  0.00           H  
HETATM   88  H4  UNL     1      -4.313  -5.880   3.722  1.00  0.00           H  
HETATM   89  H5  UNL     1      -1.019  -6.142   4.025  1.00  0.00           H  
HETATM   90  H6  UNL     1       0.968  -6.077   4.061  1.00  0.00           H  
HETATM   91  H7  UNL     1       3.736  -7.073   3.468  1.00  0.00           H  
HETATM   92  H8  UNL     1       4.311  -4.362   2.054  1.00  0.00           H  
HETATM   93  H9  UNL     1       3.948  -2.176   0.812  1.00  0.00           H  
HETATM   94  H10 UNL     1      -0.303  -3.243  -2.301  1.00  0.00           H  
HETATM   95  H11 UNL     1      -2.028  -2.668  -2.934  1.00  0.00           H  
HETATM   96  H12 UNL     1      -2.215   0.874  -3.889  1.00  0.00           H  
HETATM   97  H13 UNL     1      -3.081   1.378  -6.158  1.00  0.00           H  
HETATM   98  H14 UNL     1      -3.222  -0.398  -6.495  1.00  0.00           H  
HETATM   99  H15 UNL     1      -0.916  -0.535  -6.239  1.00  0.00           H  
HETATM  100  H16 UNL     1      -4.490   0.994  -3.463  1.00  0.00           H  
HETATM  101  H17 UNL     1      -5.077   1.244  -5.595  1.00  0.00           H  
HETATM  102  H18 UNL     1      -4.934  -1.869  -4.283  1.00  0.00           H  
HETATM  103  H19 UNL     1      -5.832   0.061  -2.418  1.00  0.00           H  
HETATM  104  H20 UNL     1      -4.147  -2.702  -2.216  1.00  0.00           H  
HETATM  105  H21 UNL     1      -3.007  -0.983  -0.795  1.00  0.00           H  
HETATM  106  H22 UNL     1      -0.148   0.611  -0.447  1.00  0.00           H  
HETATM  107  H23 UNL     1       3.278   0.454   0.186  1.00  0.00           H  
HETATM  108  H24 UNL     1       1.323   2.427  -3.065  1.00  0.00           H  
HETATM  109  H25 UNL     1       3.013   0.268  -1.956  1.00  0.00           H  
HETATM  110  H26 UNL     1       3.750  -1.201  -3.675  1.00  0.00           H  
HETATM  111  H27 UNL     1       4.226  -1.766  -6.035  1.00  0.00           H  
HETATM  112  H28 UNL     1       2.879  -0.932  -8.687  1.00  0.00           H  
HETATM  113  H29 UNL     1       2.167   1.766  -7.232  1.00  0.00           H  
HETATM  114  H30 UNL     1       1.729   2.313  -4.939  1.00  0.00           H  
HETATM  115  H31 UNL     1       0.663   4.103  -1.823  1.00  0.00           H  
HETATM  116  H32 UNL     1       0.170   5.985   2.213  1.00  0.00           H  
HETATM  117  H33 UNL     1      -2.833   6.136  -0.034  1.00  0.00           H  
HETATM  118  H34 UNL     1      -3.984   7.029   2.662  1.00  0.00           H  
HETATM  119  H35 UNL     1      -4.873   6.971   1.119  1.00  0.00           H  
HETATM  120  H36 UNL     1      -3.556   4.612   2.119  1.00  0.00           H  
HETATM  121  H37 UNL     1      -3.198   8.456  -0.115  1.00  0.00           H  
HETATM  122  H38 UNL     1      -3.971   8.930   1.879  1.00  0.00           H  
HETATM  123  H39 UNL     1      -0.979   9.603   0.733  1.00  0.00           H  
HETATM  124  H40 UNL     1      -1.429   7.832  -1.417  1.00  0.00           H  
HETATM  125  H41 UNL     1       0.792   7.691   0.267  1.00  0.00           H  
HETATM  126  H42 UNL     1       0.278   9.313   2.017  1.00  0.00           H  
HETATM  127  H43 UNL     1       0.494   4.051   2.470  1.00  0.00           H  
HETATM  128  H44 UNL     1       3.519   0.998   2.254  1.00  0.00           H  
HETATM  129  H45 UNL     1       0.168  -0.336   3.112  1.00  0.00           H  
HETATM  130  H46 UNL     1      -0.138  -1.964   4.934  1.00  0.00           H  
HETATM  131  H47 UNL     1       1.654  -4.274   5.960  1.00  0.00           H  
HETATM  132  H48 UNL     1       4.085  -2.600   5.095  1.00  0.00           H  
HETATM  133  H49 UNL     1       4.373  -0.990   3.310  1.00  0.00           H  
HETATM  134  H50 UNL     1       3.880  -4.612  -0.140  1.00  0.00           H  
HETATM  135  H51 UNL     1       5.239  -1.621  -0.507  1.00  0.00           H  
HETATM  136  H52 UNL     1       6.872  -0.951  -2.135  1.00  0.00           H  
HETATM  137  H53 UNL     1       6.934  -1.370  -5.199  1.00  0.00           H  
HETATM  138  H54 UNL     1       5.521  -4.012  -4.757  1.00  0.00           H  
HETATM  139  H55 UNL     1       3.820  -4.706  -3.050  1.00  0.00           H  
HETATM  140  H56 UNL     1       0.440  -2.967   1.200  1.00  0.00           H  
HETATM  141  H57 UNL     1      -3.029  -5.438   5.197  1.00  0.00           H  
HETATM  142  H58 UNL     1      -0.720  -4.613   5.739  1.00  0.00           H  
HETATM  143  H59 UNL     1      -4.209  -3.560   4.817  1.00  0.00           H  
HETATM  144  H60 UNL     1      -2.937  -1.777   3.388  1.00  0.00           H  
HETATM  145  H61 UNL     1      -4.860  -3.588   2.585  1.00  0.00           H  
HETATM  146  H62 UNL     1      -3.023  -4.109   0.953  1.00  0.00           H  
CONECT    1    2   85
CONECT    2    3   86   87
CONECT    3    4   83   88
CONECT    4    5
CONECT    5    6   79   89
CONECT    6    7
CONECT    7    8    8   78
CONECT    8    9   90
CONECT    9   10   11   11
CONECT   10   91
CONECT   11   12   92
CONECT   12   13   78   78
CONECT   13   14   70   93
CONECT   14   15   31   31
CONECT   15   16   16   69
CONECT   16   17   94
CONECT   17   18   30   30
CONECT   18   19
CONECT   19   20   28   95
CONECT   20   21
CONECT   21   22   24   96
CONECT   22   23   97   98
CONECT   23   99
CONECT   24   25   26  100
CONECT   25  101
CONECT   26   27   28  102
CONECT   27  103
CONECT   28   29  104
CONECT   29  105
CONECT   30   31  106
CONECT   31   32
CONECT   32   33   61  107
CONECT   33   34   59   59
CONECT   34   35   44   44
CONECT   35   36   36  108
CONECT   36   37  109
CONECT   37   38   38   43
CONECT   38   39  110
CONECT   39   40   40  111
CONECT   40   41   42
CONECT   41  112
CONECT   42   43   43  113
CONECT   43  114
CONECT   44   45  115
CONECT   45   46   58   58
CONECT   46   47
CONECT   47   48   56  116
CONECT   48   49
CONECT   49   50   52  117
CONECT   50   51  118  119
CONECT   51  120
CONECT   52   53   54  121
CONECT   53  122
CONECT   54   55   56  123
CONECT   55  124
CONECT   56   57  125
CONECT   57  126
CONECT   58   59  127
CONECT   59   60
CONECT   60   61
CONECT   61   62  128
CONECT   62   63   63   68
CONECT   63   64  129
CONECT   64   65   65  130
CONECT   65   66   67
CONECT   66  131
CONECT   67   68   68  132
CONECT   68  133
CONECT   69   70
CONECT   70   71  134
CONECT   71   72   72   77
CONECT   72   73  135
CONECT   73   74   74  136
CONECT   74   75   76
CONECT   75  137
CONECT   76   77   77  138
CONECT   77  139
CONECT   78  140
CONECT   79   80   81  141
CONECT   80  142
CONECT   81   82   83  143
CONECT   82  144
CONECT   83   84  145
CONECT   84  146
END
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SMILES for HMDB0040128 (Foeniculoside IV)

OCC1OC(OC2=CC(C3C(OC4=C3C(\C=C\C3=CC=C(O)C=C3)=CC(OC3OC(CO)C(O)C(O)C3O)=C4)C3=CC=C(O)C=C3)=C3C(C(OC3=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C(O)C(O)C1O
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INCHI for HMDB0040128 (Foeniculoside IV)

InChI=1S/C60H62O24/c61-22-40-47(68)50(71)53(74)58(82-40)77-34-17-29(15-33(67)18-34)44-45-37(19-36(79-60-55(76)52(73)49(70)42(24-63)84-60)21-39(45)81-56(44)26-5-11-31(65)12-6-26)46-43-28(4-1-25-2-9-30(64)10-3-25)16-35(78-59-54(75)51(72)48(69)41(23-62)83-59)20-38(43)80-57(46)27-7-13-32(66)14-8-27/h1-21,40-42,44,46-76H,22-24H2/b4-1+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC60H62O24
Average Molecular Weight1167.1199
Monoisotopic Molecular Weight1166.363102912
IUPAC Name2-{[3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number168010-13-7
SMILES
OCC1OC(OC2=CC(C3C(OC4=C3C(\C=C\C3=CC=C(O)C=C3)=CC(OC3OC(CO)C(O)C(O)C3O)=C4)C3=CC=C(O)C=C3)=C3C(C(OC3=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C(O)C(O)C1O
InChI Identifier
InChI=1S/C60H62O24/c61-22-40-47(68)50(71)53(74)58(82-40)77-34-17-29(15-33(67)18-34)44-45-37(19-36(79-60-55(76)52(73)49(70)42(24-63)84-60)21-39(45)81-56(44)26-5-11-31(65)12-6-26)46-43-28(4-1-25-2-9-30(64)10-3-25)16-35(78-59-54(75)51(72)48(69)41(23-62)83-59)20-38(43)80-57(46)27-7-13-32(66)14-8-27/h1-21,40-42,44,46-76H,22-24H2/b4-1+
InChI KeyOERCOQRGXRNZRU-DAFODLJHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
Class2-arylbenzofuran flavonoids
Sub ClassNot Available
Direct Parent2-arylbenzofuran flavonoids
Alternative Parents
Substituents
  • 2-arylbenzofuran flavonoid
  • Stilbene glycoside
  • 1-phenylcoumaran
  • Phenolic glycoside
  • Stilbene
  • O-glycosyl compound
  • Glycosyl compound
  • Coumaran
  • Styrene
  • Phenoxy compound
  • Phenol ether
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monosaccharide
  • Benzenoid
  • Oxane
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Polyol
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
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 Solubility0.084 g/LALOGPS
logP2.41ALOGPS
logP1.71ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)8.84ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area397.52 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity289.06 m³·mol⁻¹ChemAxon
Polarizability115.93 ųChemAxon
Number of Rings11ChemAxon
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]+331.62130932474
DeepCCS[M-H]-329.94930932474
DeepCCS[M-2H]-363.9830932474
DeepCCS[M+Na]+337.77830932474
AllCCS[M+H]+316.632859911
AllCCS[M+H-H2O]+317.432859911
AllCCS[M+NH4]+315.832859911
AllCCS[M+Na]+315.532859911
AllCCS[M-H]-267.032859911
AllCCS[M+Na-2H]-272.832859911
AllCCS[M+HCOO]-279.132859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Foeniculoside IV 10V, Positive-QTOFsplash10-052r-6600000069-5ad17c2903ca7db039772017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Foeniculoside IV 20V, Positive-QTOFsplash10-000f-1100000093-231a320e99d941c173bd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Foeniculoside IV 40V, Positive-QTOFsplash10-01ox-2300020091-12519ffb63b8727b9d9b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Foeniculoside IV 10V, Negative-QTOFsplash10-0gbj-8900000034-8992728e0ff654c7a9782017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Foeniculoside IV 20V, Negative-QTOFsplash10-000i-7600000069-2fcb66887955b08d871c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Foeniculoside IV 40V, Negative-QTOFsplash10-0016-3000000092-e773eba94a8eecff512a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Foeniculoside IV 10V, Positive-QTOFsplash10-052r-7600000049-3f0877fadbd62d476f282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Foeniculoside IV 20V, Positive-QTOFsplash10-052p-9500000063-92908644bec9e0c373ab2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Foeniculoside IV 40V, Positive-QTOFsplash10-0a4j-9100000000-827844862fdcdb314f9b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Foeniculoside IV 10V, Negative-QTOFsplash10-014i-3900000031-1bd9095073a2c27336fd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Foeniculoside IV 20V, Negative-QTOFsplash10-000i-9300000073-390966c11ba1ce067a5d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Foeniculoside IV 40V, Negative-QTOFsplash10-000l-3100000090-1bdc1fc55f055e2143872021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB019821
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752778
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.. .