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Showing metabocard for Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside] (HMDB0035498)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:30:17 UTC
Update Date2022-03-07 02:54:32 UTC
HMDB IDHMDB0035498
Secondary Accession Numbers
  • HMDB35498
Metabolite Identification
Common NameFevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside]
DescriptionFevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside] is found in fruits. Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside] is a constituent of Cyclanthera pedata (achoccha)
Structure
Data?1563862729
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035498 (Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside])


  Mrv0541 05061308312D          

 71 77  0  0  0  0            999 V2000
    2.2973   -2.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -5.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2253    1.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1973    2.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9716    0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9215   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 19  1  1  0  0  0  0
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 21  3  1  0  0  0  0
 22 10  1  0  0  0  0
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 23 14  2  0  0  0  0
 23 22  1  0  0  0  0
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 31 19  1  0  0  0  0
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 33 27  1  0  0  0  0
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 48 23  1  0  0  0  0
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 49  9  1  0  0  0  0
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 70 40  1  0  0  0  0
 70 43  1  0  0  0  0
 71 21  1  0  0  0  0
 71 45  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035498 (Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside])

HMDB0035498
     RDKit          3D
Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside]
145151  0  0  0  0  0  0  0  0999 V2000
   14.2755    0.1845   -4.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178   -0.6210   -4.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8138   -1.6943   -4.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7061   -0.1755   -2.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6863   -0.8477   -2.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1496   -2.2444   -1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6812   -0.0353   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4367   -0.8347   -3.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344   -1.4875   -2.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6327   -0.9496   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8989    0.1831   -0.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7344   -1.7816   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5227   -2.0743    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.0722   -1.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -1.5047   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396   -2.6240    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5963   -3.1867    0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229   -2.0199    1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117   -0.5142    1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6790   -0.1666    2.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396    0.2112    2.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    1.6210    2.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    2.6968    2.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823    2.3252    2.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555    1.0391    1.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    0.7542    1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1774    4.8035    1.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430    2.6515    2.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2384    1.1382    3.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756    3.0304    1.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395    4.0331    2.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    3.3014    2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699    4.7131    2.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -0.1082    1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -1.1448    2.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352   -0.6039    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040   -1.3222    0.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6640   -0.3280    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362    1.0086   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9497    0.6853   -4.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8676    0.9731   -5.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9146   -0.5499   -5.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2061   -2.2031   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8054    0.0351   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4053    1.0091   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6809   -1.1683   -4.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0035498 (Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside])


  Mrv0541 05061308312D          

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M  END
> <DATABASE_ID>
HMDB0035498

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(CO)OC(OCC3OC(OC4=C(O)C(C)=C5CCC6C7(C)CC(O)C(C(C)(O)C(=O)CCC(C)(C)OC(C)=O)C7(C)CC(=O)C6(C)C5=C4)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C49H74O22/c1-19-22-10-11-28-46(6)15-24(52)41(49(9,64)29(53)12-13-45(4,5)71-21(3)51)47(46,7)16-30(54)48(28,8)23(22)14-25(31(19)55)67-44-38(62)35(59)33(57)27(69-44)18-65-42-39(63)36(60)40(26(17-50)68-42)70-43-37(61)34(58)32(56)20(2)66-43/h14,20,24,26-28,32-44,50,52,55-64H,10-13,15-18H2,1-9H3

> <INCHI_KEY>
MTLIDTCASADKNT-UHFFFAOYSA-N

> <FORMULA>
C49H74O22

> <MOLECULAR_WEIGHT>
1015.0987

> <EXACT_MASS>
1014.467174052

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
105.30819201388353

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(4-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,13-dihydroxy-1,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
-0.7616836633333397

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.77614129199247

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.225512791214213

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765054853622106

> <JCHEM_POLAR_SURFACE_AREA>
358.5800000000001

> <JCHEM_REFRACTIVITY>
241.91240000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(4-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,13-dihydroxy-1,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035498 (Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside])

HMDB0035498
     RDKit          3D
Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside]
145151  0  0  0  0  0  0  0  0999 V2000
   14.2755    0.1845   -4.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178   -0.6210   -4.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8138   -1.6943   -4.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7061   -0.1755   -2.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6863   -0.8477   -2.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1496   -2.2444   -1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6812   -0.0353   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4367   -0.8347   -3.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344   -1.4875   -2.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6327   -0.9496   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8989    0.1831   -0.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7344   -1.7816   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5227   -2.0743    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.0722   -1.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -1.5047   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396   -2.6240    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5963   -3.1867    0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229   -2.0199    1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117   -0.5142    1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6790   -0.1666    2.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396    0.2112    2.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    1.6210    2.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    2.6968    2.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823    2.3252    2.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555    1.0391    1.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    0.7542    1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001    1.7016    1.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904    1.2845    1.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528    1.9557    1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583    1.8947    0.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181    2.9831    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3285    3.0100   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1264    1.9751   -1.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9252    1.4136   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2935    1.7864   -0.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8970    1.0039   -1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2168    1.7220   -1.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0312    1.7896   -0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2014   -0.3775   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5414   -1.2505   -1.7564 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8185   -1.8020   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6449   -3.1796   -1.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8195   -3.8389   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8725   -4.2397    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0402   -3.0635   -1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1732   -3.8794   -1.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7032   -2.5394   -3.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8382   -2.0217   -3.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3958   -0.9689    1.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7763   -0.0675   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0995   -0.4403   -1.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7981    3.5432    1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774    4.8035    1.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2092    3.3915    3.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881    1.4663    2.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384    1.1382    3.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756    3.0304    1.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395    4.0331    2.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    3.3014    2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699    4.7131    2.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -0.1082    1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -1.1448    2.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352   -0.6039    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040   -1.3222    0.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716   -0.2737   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6640   -0.3280    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362    1.0086   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9497    0.6853   -4.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8676    0.9731   -5.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9146   -0.5499   -5.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2061   -2.2031   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0225   -2.8876   -2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5533   -2.6257   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2749   -0.5651   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8054    0.0351   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4053    1.0091   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6809   -1.1683   -4.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1780    0.2672   -3.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4221   -2.5903   -2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4188   -1.3587   -3.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4055   -2.7043    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0141   -1.1619    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4452   -3.4721    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425   -4.1438    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996   -2.3198    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9508   -2.4510    2.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1442   -1.0719    3.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    0.4317    3.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3767   -0.3183    3.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834    1.8357    2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    1.7796    3.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    3.5449    3.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
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 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 70 15  1  0
 70 19  1  0
 65 21  1  0
 63 24  1  0
 59 29  1  0
 53 34  1  0
 49 41  1  0
  1 72  1  0
  1 73  1  0
  1 74  1  0
  6 75  1  0
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  6 77  1  0
  7 78  1  0
  7 79  1  0
  7 80  1  0
  8 81  1  0
  8 82  1  0
  9 83  1  0
  9 84  1  0
 13 85  1  0
 13 86  1  0
 13 87  1  0
 14 88  1  0
 15 89  1  0
 16 90  1  0
 17 91  1  0
 18 92  1  0
 18 93  1  0
 20 94  1  0
 20 95  1  0
 20 96  1  0
 21 97  1  0
 22 98  1  0
 22 99  1  0
 23100  1  0
 23101  1  0
 26102  1  0
 29103  1  0
 31104  1  0
 32105  1  0
 32106  1  0
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 36108  1  0
 37109  1  0
 37110  1  0
 38111  1  0
 39112  1  0
 41113  1  0
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 60133  1  0
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 66140  1  0
 69141  1  0
 69142  1  0
 71143  1  0
 71144  1  0
 71145  1  0
M  END
Download

PDB for HMDB0035498 (Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(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       4.288  -4.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.679 -10.501   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.821   3.515   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.035   4.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.614   1.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.506  -3.399   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.070   0.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.374   0.179   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.099  -0.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.320  -3.895   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.836  -3.624   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.354   1.715   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.299   2.931   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.858  -0.092   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.091  -2.849   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.406   0.722   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.323  -6.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.729  -2.624   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.812  -2.988   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.837 -10.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.295   3.725   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.327  -2.717   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.851  -1.269   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.366  -1.985   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.342  -0.363   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.807  -6.063   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.206  -1.176   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.359  -2.175   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.828   1.926   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.890   0.451   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.819  -1.811   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.360 -12.221   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.199   0.001   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.876 -12.492   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.675   1.450   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.299  -6.969   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.868 -11.315   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.841   1.721   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.776  -5.521   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.815  -7.240   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.938  -0.506   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.768  -4.344   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.345  -9.866   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.833   0.544   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.824   2.720   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.875  -1.904   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.399  -0.456   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.367  -0.998   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.883   0.710   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -7.316  -5.157   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      20.715   5.152   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      14.814  -2.508   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      14.248   3.352   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       7.897   1.628   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.303  -2.082   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -0.367 -13.398   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -2.715  -0.270   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -3.399 -13.940   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -1.668   2.627   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -1.306  -8.147   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -5.384 -11.586   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       1.364   3.169   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -0.260  -5.250   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      12.667   1.655   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -2.245  -2.895   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -1.829  -9.595   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       3.349   0.815   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -4.284  -4.615   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       1.310  -0.905   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -4.338  -8.689   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      20.350   2.510   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   45                                                            
CONECT    5   45                                                            
CONECT    6   46                                                            
CONECT    7   47                                                            
CONECT    8   48                                                            
CONECT    9   49                                                            
CONECT   10   11   22                                                       
CONECT   11   10   28                                                       
CONECT   12   13   29                                                       
CONECT   13   12   45                                                       
CONECT   14   23   25                                                       
CONECT   15   24   46                                                       
CONECT   16   30   47                                                       
CONECT   17   26   50                                                       
CONECT   18   27   65                                                       
CONECT   19    1   22   31                                                  
CONECT   20    2   32   66                                                  
CONECT   21    3   51   71                                                  
CONECT   22   10   19   23                                                  
CONECT   23   14   22   48                                                  
CONECT   24   15   41   52                                                  
CONECT   25   14   31   67                                                  
CONECT   26   17   40   68                                                  
CONECT   27   18   33   69                                                  
CONECT   28   11   46   48                                                  
CONECT   29   12   49   53                                                  
CONECT   30   16   48   54                                                  
CONECT   31   19   25   55                                                  
CONECT   32   20   34   56                                                  
CONECT   33   27   35   57                                                  
CONECT   34   32   37   58                                                  
CONECT   35   33   38   59                                                  
CONECT   36   39   40   60                                                  
CONECT   37   34   43   61                                                  
CONECT   38   35   44   62                                                  
CONECT   39   36   42   63                                                  
CONECT   40   26   36   70                                                  
CONECT   41   24   47   49                                                  
CONECT   42   39   65   68                                                  
CONECT   43   37   66   70                                                  
CONECT   44   38   67   69                                                  
CONECT   45    4    5   13   71                                             
CONECT   46    6   15   28   47                                             
CONECT   47    7   16   41   46                                             
CONECT   48    8   23   28   30                                             
CONECT   49    9   29   41   64                                             
CONECT   50   17                                                            
CONECT   51   21                                                            
CONECT   52   24                                                            
CONECT   53   29                                                            
CONECT   54   30                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
CONECT   57   33                                                            
CONECT   58   34                                                            
CONECT   59   35                                                            
CONECT   60   36                                                            
CONECT   61   37                                                            
CONECT   62   38                                                            
CONECT   63   39                                                            
CONECT   64   49                                                            
CONECT   65   18   42                                                       
CONECT   66   20   43                                                       
CONECT   67   25   44                                                       
CONECT   68   26   42                                                       
CONECT   69   27   44                                                       
CONECT   70   40   43                                                       
CONECT   71   21   45                                                       
MASTER        0    0    0    0    0    0    0    0   71    0  154    0
END
Download

3D PDB for HMDB0035498 (Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside])

COMPND    HMDB0035498
HETATM    1  C1  UNL     1      14.275   0.185  -4.855  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.218  -0.621  -4.168  1.00  0.00           C  
HETATM    3  O1  UNL     1      12.814  -1.694  -4.673  1.00  0.00           O  
HETATM    4  O2  UNL     1      12.706  -0.176  -2.993  1.00  0.00           O  
HETATM    5  C3  UNL     1      11.686  -0.848  -2.222  1.00  0.00           C  
HETATM    6  C4  UNL     1      12.150  -2.244  -1.851  1.00  0.00           C  
HETATM    7  C5  UNL     1      11.681  -0.035  -0.926  1.00  0.00           C  
HETATM    8  C6  UNL     1      10.437  -0.835  -3.002  1.00  0.00           C  
HETATM    9  C7  UNL     1       9.234  -1.488  -2.457  1.00  0.00           C  
HETATM   10  C8  UNL     1       8.633  -0.950  -1.214  1.00  0.00           C  
HETATM   11  O3  UNL     1       8.899   0.183  -0.914  1.00  0.00           O  
HETATM   12  C9  UNL     1       7.734  -1.782  -0.358  1.00  0.00           C  
HETATM   13  C10 UNL     1       8.523  -2.074   0.915  1.00  0.00           C  
HETATM   14  O4  UNL     1       7.762  -3.072  -1.003  1.00  0.00           O  
HETATM   15  C11 UNL     1       6.329  -1.505  -0.242  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.740  -2.624   0.646  1.00  0.00           C  
HETATM   17  O5  UNL     1       4.596  -3.187   0.027  1.00  0.00           O  
HETATM   18  C13 UNL     1       5.323  -2.020   1.927  1.00  0.00           C  
HETATM   19  C14 UNL     1       5.512  -0.514   1.813  1.00  0.00           C  
HETATM   20  C15 UNL     1       6.679  -0.167   2.687  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.340   0.211   2.471  1.00  0.00           C  
HETATM   22  C17 UNL     1       4.670   1.621   2.826  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.782   2.697   2.382  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.382   2.325   2.149  1.00  0.00           C  
HETATM   25  C20 UNL     1       2.056   1.039   1.918  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.710   0.754   1.706  1.00  0.00           C  
HETATM   27  C22 UNL     1      -0.300   1.702   1.720  1.00  0.00           C  
HETATM   28  O6  UNL     1      -1.590   1.285   1.499  1.00  0.00           O  
HETATM   29  C23 UNL     1      -2.753   1.956   1.495  1.00  0.00           C  
HETATM   30  O7  UNL     1      -3.458   1.895   0.266  1.00  0.00           O  
HETATM   31  C24 UNL     1      -4.318   2.983   0.208  1.00  0.00           C  
HETATM   32  C25 UNL     1      -5.328   3.010  -0.874  1.00  0.00           C  
HETATM   33  O8  UNL     1      -6.126   1.975  -1.009  1.00  0.00           O  
HETATM   34  C26 UNL     1      -6.925   1.414  -0.103  1.00  0.00           C  
HETATM   35  O9  UNL     1      -8.294   1.786  -0.304  1.00  0.00           O  
HETATM   36  C27 UNL     1      -8.897   1.004  -1.288  1.00  0.00           C  
HETATM   37  C28 UNL     1     -10.217   1.722  -1.593  1.00  0.00           C  
HETATM   38  O10 UNL     1     -11.031   1.790  -0.472  1.00  0.00           O  
HETATM   39  C29 UNL     1      -9.201  -0.377  -0.758  1.00  0.00           C  
HETATM   40  O11 UNL     1      -9.541  -1.250  -1.756  1.00  0.00           O  
HETATM   41  C30 UNL     1     -10.819  -1.802  -1.642  1.00  0.00           C  
HETATM   42  O12 UNL     1     -10.645  -3.180  -1.493  1.00  0.00           O  
HETATM   43  C31 UNL     1     -11.819  -3.839  -1.179  1.00  0.00           C  
HETATM   44  C32 UNL     1     -11.873  -4.240   0.264  1.00  0.00           C  
HETATM   45  C33 UNL     1     -13.040  -3.063  -1.637  1.00  0.00           C  
HETATM   46  O13 UNL     1     -14.173  -3.879  -1.706  1.00  0.00           O  
HETATM   47  C34 UNL     1     -12.703  -2.539  -3.020  1.00  0.00           C  
HETATM   48  O14 UNL     1     -13.838  -2.022  -3.651  1.00  0.00           O  
HETATM   49  C35 UNL     1     -11.662  -1.445  -2.834  1.00  0.00           C  
HETATM   50  O15 UNL     1     -10.912  -1.253  -3.994  1.00  0.00           O  
HETATM   51  C36 UNL     1      -8.024  -0.863   0.068  1.00  0.00           C  
HETATM   52  O16 UNL     1      -8.396  -0.969   1.390  1.00  0.00           O  
HETATM   53  C37 UNL     1      -6.776  -0.067  -0.110  1.00  0.00           C  
HETATM   54  O17 UNL     1      -6.100  -0.440  -1.284  1.00  0.00           O  
HETATM   55  C38 UNL     1      -4.798   3.543   1.489  1.00  0.00           C  
HETATM   56  O18 UNL     1      -4.177   4.803   1.796  1.00  0.00           O  
HETATM   57  C39 UNL     1      -4.743   2.651   2.686  1.00  0.00           C  
HETATM   58  O19 UNL     1      -4.209   3.391   3.771  1.00  0.00           O  
HETATM   59  C40 UNL     1      -3.788   1.466   2.510  1.00  0.00           C  
HETATM   60  O20 UNL     1      -3.238   1.138   3.720  1.00  0.00           O  
HETATM   61  C41 UNL     1       0.076   3.030   1.966  1.00  0.00           C  
HETATM   62  O21 UNL     1      -0.840   4.033   2.001  1.00  0.00           O  
HETATM   63  C42 UNL     1       1.427   3.301   2.173  1.00  0.00           C  
HETATM   64  C43 UNL     1       1.870   4.713   2.429  1.00  0.00           C  
HETATM   65  C44 UNL     1       3.013  -0.108   1.935  1.00  0.00           C  
HETATM   66  C45 UNL     1       2.267  -1.145   2.824  1.00  0.00           C  
HETATM   67  C46 UNL     1       3.135  -0.604   0.567  1.00  0.00           C  
HETATM   68  O22 UNL     1       2.204  -1.322   0.174  1.00  0.00           O  
HETATM   69  C47 UNL     1       4.272  -0.274  -0.274  1.00  0.00           C  
HETATM   70  C48 UNL     1       5.664  -0.328   0.350  1.00  0.00           C  
HETATM   71  C49 UNL     1       6.236   1.009  -0.051  1.00  0.00           C  
HETATM   72  H1  UNL     1      14.950   0.685  -4.133  1.00  0.00           H  
HETATM   73  H2  UNL     1      13.868   0.973  -5.504  1.00  0.00           H  
HETATM   74  H3  UNL     1      14.915  -0.550  -5.396  1.00  0.00           H  
HETATM   75  H4  UNL     1      13.206  -2.203  -1.510  1.00  0.00           H  
HETATM   76  H5  UNL     1      12.023  -2.888  -2.749  1.00  0.00           H  
HETATM   77  H6  UNL     1      11.553  -2.626  -0.991  1.00  0.00           H  
HETATM   78  H7  UNL     1      11.275  -0.565  -0.070  1.00  0.00           H  
HETATM   79  H8  UNL     1      12.805   0.035  -0.679  1.00  0.00           H  
HETATM   80  H9  UNL     1      11.405   1.009  -1.073  1.00  0.00           H  
HETATM   81  H10 UNL     1      10.681  -1.168  -4.039  1.00  0.00           H  
HETATM   82  H11 UNL     1      10.178   0.267  -3.164  1.00  0.00           H  
HETATM   83  H12 UNL     1       9.422  -2.590  -2.373  1.00  0.00           H  
HETATM   84  H13 UNL     1       8.419  -1.359  -3.239  1.00  0.00           H  
HETATM   85  H14 UNL     1       9.405  -2.704   0.581  1.00  0.00           H  
HETATM   86  H15 UNL     1       9.014  -1.162   1.311  1.00  0.00           H  
HETATM   87  H16 UNL     1       7.981  -2.682   1.603  1.00  0.00           H  
HETATM   88  H17 UNL     1       7.463  -2.965  -1.944  1.00  0.00           H  
HETATM   89  H18 UNL     1       5.878  -1.749  -1.267  1.00  0.00           H  
HETATM   90  H19 UNL     1       6.445  -3.472   0.707  1.00  0.00           H  
HETATM   91  H20 UNL     1       4.543  -4.144   0.197  1.00  0.00           H  
HETATM   92  H21 UNL     1       4.300  -2.320   2.200  1.00  0.00           H  
HETATM   93  H22 UNL     1       5.951  -2.451   2.753  1.00  0.00           H  
HETATM   94  H23 UNL     1       7.144  -1.072   3.185  1.00  0.00           H  
HETATM   95  H24 UNL     1       6.403   0.432   3.612  1.00  0.00           H  
HETATM   96  H25 UNL     1       7.480   0.390   2.230  1.00  0.00           H  
HETATM   97  H26 UNL     1       4.377  -0.318   3.493  1.00  0.00           H  
HETATM   98  H27 UNL     1       5.683   1.836   2.381  1.00  0.00           H  
HETATM   99  H28 UNL     1       4.874   1.780   3.931  1.00  0.00           H  
HETATM  100  H29 UNL     1       3.769   3.545   3.133  1.00  0.00           H  
HETATM  101  H30 UNL     1       4.134   3.201   1.452  1.00  0.00           H  
HETATM  102  H31 UNL     1       0.385  -0.281   1.504  1.00  0.00           H  
HETATM  103  H32 UNL     1      -2.659   3.040   1.679  1.00  0.00           H  
HETATM  104  H33 UNL     1      -3.546   3.819  -0.159  1.00  0.00           H  
HETATM  105  H34 UNL     1      -4.845   3.237  -1.883  1.00  0.00           H  
HETATM  106  H35 UNL     1      -5.962   3.957  -0.638  1.00  0.00           H  
HETATM  107  H36 UNL     1      -6.748   1.812   0.914  1.00  0.00           H  
HETATM  108  H37 UNL     1      -8.327   0.909  -2.209  1.00  0.00           H  
HETATM  109  H38 UNL     1     -10.765   1.247  -2.405  1.00  0.00           H  
HETATM  110  H39 UNL     1      -9.985   2.802  -1.847  1.00  0.00           H  
HETATM  111  H40 UNL     1     -10.553   2.069   0.350  1.00  0.00           H  
HETATM  112  H41 UNL     1     -10.093  -0.287  -0.069  1.00  0.00           H  
HETATM  113  H42 UNL     1     -11.337  -1.399  -0.731  1.00  0.00           H  
HETATM  114  H43 UNL     1     -11.818  -4.782  -1.791  1.00  0.00           H  
HETATM  115  H44 UNL     1     -10.805  -4.303   0.624  1.00  0.00           H  
HETATM  116  H45 UNL     1     -12.375  -3.493   0.904  1.00  0.00           H  
HETATM  117  H46 UNL     1     -12.342  -5.243   0.347  1.00  0.00           H  
HETATM  118  H47 UNL     1     -13.203  -2.196  -0.983  1.00  0.00           H  
HETATM  119  H48 UNL     1     -13.953  -4.695  -2.235  1.00  0.00           H  
HETATM  120  H49 UNL     1     -12.233  -3.313  -3.664  1.00  0.00           H  
HETATM  121  H50 UNL     1     -13.532  -1.205  -4.127  1.00  0.00           H  
HETATM  122  H51 UNL     1     -12.278  -0.515  -2.646  1.00  0.00           H  
HETATM  123  H52 UNL     1     -10.803  -2.099  -4.473  1.00  0.00           H  
HETATM  124  H53 UNL     1      -7.774  -1.914  -0.270  1.00  0.00           H  
HETATM  125  H54 UNL     1      -9.370  -0.860   1.514  1.00  0.00           H  
HETATM  126  H55 UNL     1      -6.077  -0.396   0.716  1.00  0.00           H  
HETATM  127  H56 UNL     1      -6.296  -1.379  -1.516  1.00  0.00           H  
HETATM  128  H57 UNL     1      -5.873   3.869   1.358  1.00  0.00           H  
HETATM  129  H58 UNL     1      -4.505   5.420   1.115  1.00  0.00           H  
HETATM  130  H59 UNL     1      -5.733   2.298   3.027  1.00  0.00           H  
HETATM  131  H60 UNL     1      -4.824   4.164   3.915  1.00  0.00           H  
HETATM  132  H61 UNL     1      -4.318   0.612   2.089  1.00  0.00           H  
HETATM  133  H62 UNL     1      -3.142   0.157   3.846  1.00  0.00           H  
HETATM  134  H63 UNL     1      -0.698   4.985   2.171  1.00  0.00           H  
HETATM  135  H64 UNL     1       1.175   5.409   1.942  1.00  0.00           H  
HETATM  136  H65 UNL     1       1.976   4.931   3.493  1.00  0.00           H  
HETATM  137  H66 UNL     1       2.863   4.895   1.948  1.00  0.00           H  
HETATM  138  H67 UNL     1       1.316  -0.715   3.235  1.00  0.00           H  
HETATM  139  H68 UNL     1       2.855  -1.353   3.750  1.00  0.00           H  
HETATM  140  H69 UNL     1       1.960  -2.022   2.254  1.00  0.00           H  
HETATM  141  H70 UNL     1       4.232  -1.005  -1.159  1.00  0.00           H  
HETATM  142  H71 UNL     1       4.094   0.698  -0.823  1.00  0.00           H  
HETATM  143  H72 UNL     1       7.063   1.392   0.497  1.00  0.00           H  
HETATM  144  H73 UNL     1       6.406   0.983  -1.142  1.00  0.00           H  
HETATM  145  H74 UNL     1       5.427   1.811   0.027  1.00  0.00           H  
CONECT    1    2   72   73   74
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    7    8
CONECT    6   75   76   77
CONECT    7   78   79   80
CONECT    8    9   81   82
CONECT    9   10   83   84
CONECT   10   11   11   12
CONECT   12   13   14   15
CONECT   13   85   86   87
CONECT   14   88
CONECT   15   16   70   89
CONECT   16   17   18   90
CONECT   17   91
CONECT   18   19   92   93
CONECT   19   20   21   70
CONECT   20   94   95   96
CONECT   21   22   65   97
CONECT   22   23   98   99
CONECT   23   24  100  101
CONECT   24   25   25   63
CONECT   25   26   65
CONECT   26   27   27  102
CONECT   27   28   61
CONECT   28   29
CONECT   29   30   59  103
CONECT   30   31
CONECT   31   32   55  104
CONECT   32   33  105  106
CONECT   33   34
CONECT   34   35   53  107
CONECT   35   36
CONECT   36   37   39  108
CONECT   37   38  109  110
CONECT   38  111
CONECT   39   40   51  112
CONECT   40   41
CONECT   41   42   49  113
CONECT   42   43
CONECT   43   44   45  114
CONECT   44  115  116  117
CONECT   45   46   47  118
CONECT   46  119
CONECT   47   48   49  120
CONECT   48  121
CONECT   49   50  122
CONECT   50  123
CONECT   51   52   53  124
CONECT   52  125
CONECT   53   54  126
CONECT   54  127
CONECT   55   56   57  128
CONECT   56  129
CONECT   57   58   59  130
CONECT   58  131
CONECT   59   60  132
CONECT   60  133
CONECT   61   62   63   63
CONECT   62  134
CONECT   63   64
CONECT   64  135  136  137
CONECT   65   66   67
CONECT   66  138  139  140
CONECT   67   68   68   69
CONECT   69   70  141  142
CONECT   70   71
CONECT   71  143  144  145
END
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SMILES for HMDB0035498 (Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside])

CC1OC(OC2C(CO)OC(OCC3OC(OC4=C(O)C(C)=C5CCC6C7(C)CC(O)C(C(C)(O)C(=O)CCC(C)(C)OC(C)=O)C7(C)CC(=O)C6(C)C5=C4)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
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INCHI for HMDB0035498 (Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside])

InChI=1S/C49H74O22/c1-19-22-10-11-28-46(6)15-24(52)41(49(9,64)29(53)12-13-45(4,5)71-21(3)51)47(46,7)16-30(54)48(28,8)23(22)14-25(31(19)55)67-44-38(62)35(59)33(57)27(69-44)18-65-42-39(63)36(60)40(26(17-50)68-42)70-43-37(61)34(58)32(56)20(2)66-43/h14,20,24,26-28,32-44,50,52,55-64H,10-13,15-18H2,1-9H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC49H74O22
Average Molecular Weight1015.0987
Monoisotopic Molecular Weight1014.467174052
IUPAC Name6-(4-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,13-dihydroxy-1,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate
Traditional Name6-(4-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,13-dihydroxy-1,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate
CAS Registry Number178062-93-6
SMILES
CC1OC(OC2C(CO)OC(OCC3OC(OC4=C(O)C(C)=C5CCC6C7(C)CC(O)C(C(C)(O)C(=O)CCC(C)(C)OC(C)=O)C7(C)CC(=O)C6(C)C5=C4)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C49H74O22/c1-19-22-10-11-28-46(6)15-24(52)41(49(9,64)29(53)12-13-45(4,5)71-21(3)51)47(46,7)16-30(54)48(28,8)23(22)14-25(31(19)55)67-44-38(62)35(59)33(57)27(69-44)18-65-42-39(63)36(60)40(26(17-50)68-42)70-43-37(61)34(58)32(56)20(2)66-43/h14,20,24,26-28,32-44,50,52,55-64H,10-13,15-18H2,1-9H3
InChI KeyMTLIDTCASADKNT-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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 Solubility1.17 g/LALOGPS
logP1.11ALOGPS
logP-0.76ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)10.23ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area358.58 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity241.91 m³·mol⁻¹ChemAxon
Polarizability105.31 ųChemAxon
Number of Rings7ChemAxon
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]+306.17730932474
DeepCCS[M-H]-304.45430932474
DeepCCS[M-2H]-338.48530932474
DeepCCS[M+Na]+312.50630932474
AllCCS[M+H]+298.332859911
AllCCS[M+H-H2O]+298.732859911
AllCCS[M+NH4]+297.832859911
AllCCS[M+Na]+297.732859911
AllCCS[M-H]-279.432859911
AllCCS[M+Na-2H]-285.932859911
AllCCS[M+HCOO]-293.132859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside] 10V, Positive-QTOFsplash10-0002-1001061069-d2e1180c3f2cb722753f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside] 20V, Positive-QTOFsplash10-0k92-0201492172-2e1a58ad8268fd7e17342016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside] 40V, Positive-QTOFsplash10-0f92-1304190141-621311fe81ea18e8a5712016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside] 10V, Negative-QTOFsplash10-0002-9542141036-46272f270206fa7fa8c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside] 20V, Negative-QTOFsplash10-0a4m-6922050032-4be0941d4a3e0cf1cfc72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside] 40V, Negative-QTOFsplash10-052f-8411190000-b52e1f36747637ef3b962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside] 10V, Negative-QTOFsplash10-0f7a-2100100119-138bf1f0028388bf3b982021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside] 20V, Negative-QTOFsplash10-052g-6900000013-73c0c2fdb553db0dd4dd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside] 40V, Negative-QTOFsplash10-0a4l-9100020230-cff8776bbcfd59c053252021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside] 10V, Positive-QTOFsplash10-1000-1300000094-6ef35175422ff53b08722021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside] 20V, Positive-QTOFsplash10-05mk-8800001192-60d016fb829a873789382021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside] 40V, Positive-QTOFsplash10-014l-9300000010-279c1fb10b7b51e67cbd2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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
External LinksNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.