Hmdb loader

Showing metabocard for Ampeloside Bf1 (HMDB0031881)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:08 UTC
Update Date2022-03-07 02:53:09 UTC
HMDB IDHMDB0031881
Secondary Accession Numbers
  • HMDB31881
Metabolite Identification
Common NameAmpeloside Bf1
DescriptionAmpeloside Bf1 belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Ampeloside Bf1 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862185
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031881 (Ampeloside Bf1)


  Mrv0541 05061306112D          

 77 85  0  0  0  0            999 V2000
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    5.6091    1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8658    1.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6857    1.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8605    0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -0.8260    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 HMDB0031881 (Ampeloside Bf1)

HMDB0031881
     RDKit          3D
Ampeloside Bf1
163171  0  0  0  0  0  0  0  0999 V2000
  -11.6531    3.5519    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5782    2.0406    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1111    1.5805    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5122    2.1265   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0817    1.8092   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7681    2.4375   -1.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8035    0.4650   -0.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4875    0.2283   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5767   -0.0145   -1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4021    0.9092   -1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    0.2624   -1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -0.7154   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -1.5277   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7416   -0.7336   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504   -1.6008   -1.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514   -1.4423   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901   -0.8048   -1.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -0.4404   -1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9752    1.2201    0.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0010    1.2817   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9769    3.2531   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2256    3.5500    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2475    1.5621    2.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0031881 (Ampeloside Bf1)


  Mrv0541 05061306112D          

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    9.7183    0.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255    0.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4258    1.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446   -5.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8124   -0.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0031881

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1(O)OC2CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H86O26/c1-18(17-69-45-39(64)36(61)33(58)28(13-52)71-45)5-8-51(68)19(2)32-27(77-51)10-22-20-9-24(56)23-11-26(25(57)12-50(23,4)21(20)6-7-49(22,32)3)70-46-41(66)38(63)43(31(16-55)74-46)75-48-42(67)44(35(60)30(15-54)73-48)76-47-40(65)37(62)34(59)29(14-53)72-47/h18-48,52-68H,5-17H2,1-4H3

> <INCHI_KEY>
RPLNTGAJLNTPGI-UHFFFAOYSA-N

> <FORMULA>
C51H86O26

> <MOLECULAR_WEIGHT>
1115.2129

> <EXACT_MASS>
1114.540732924

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
117.05229615585655

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,15,19-triol

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-5.295829623666662

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.890325918722313

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.46122945186432

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786119366911016

> <JCHEM_POLAR_SURFACE_AREA>
426.9800000000002

> <JCHEM_REFRACTIVITY>
255.53320000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,15,19-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031881 (Ampeloside Bf1)

HMDB0031881
     RDKit          3D
Ampeloside Bf1
163171  0  0  0  0  0  0  0  0999 V2000
  -11.6531    3.5519    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5782    2.0406    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1111    1.5805    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5122    2.1265   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0817    1.8092   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7681    2.4375   -1.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8035    0.4650   -0.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4875    0.2283   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5767   -0.0145   -1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4021    0.9092   -1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    0.2624   -1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -0.7154   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -1.5277   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572   -2.5883    0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -0.6150   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -1.4674   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -0.7336   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504   -1.6008   -1.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514   -1.4423   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901   -0.8048   -1.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -0.4404   -1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8092    0.8063   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9752    1.2201    0.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6510   -1.4804   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6007   -0.9113    0.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8423   -1.3989    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3926   -2.0519    1.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4653   -2.8556    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3797   -3.0296    2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6164   -3.6342    3.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1661   -2.4261   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7733   -3.1801   -1.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1215   -0.9614   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2172   -0.2758   -0.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9650    0.3681   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2600   -0.0659   -1.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0976    0.2121   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0592   -0.8403    0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419   -0.4919    1.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9768    1.5882    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4440    1.5787    1.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5884    2.1480    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8066    1.6171    1.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9125    1.8791   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6233    2.4822   -1.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8191   -0.2932   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793    0.4728    0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490   -2.2834    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024   -1.5504    1.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4832   -2.6784   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624   -3.6079   -1.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476   -0.0032   -2.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    0.9915   -2.8777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    0.5540   -2.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    0.6800   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    1.6494   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    1.2817   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134    2.2273    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827    2.2870    0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8035    1.9930   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    3.2531   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9361    1.4605    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1643    2.1465    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2256    3.5500    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2475    1.5621    2.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2757    0.1993    2.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9828   -0.4393    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1580   -1.3867    0.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8520   -2.0903   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9383   -3.1621   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6119   -3.9027   -1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0864   -2.7755    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7274   -3.9001    1.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9881   -1.8934    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6421   -0.9751    0.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1460   -1.1425    2.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6130   -1.9627    3.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9183    3.9421    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7257    4.0343    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4668    3.9170    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0407    1.6810    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6007    1.8463    1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1527    0.4744    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0850    1.7765   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6107    3.2446   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0383    1.9556   -2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4683   -0.6868    0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1883    0.1694   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2664   -1.0907   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2960    1.3682   -2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624   -0.3112   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699   -0.2932    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000   -1.4299    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438   -1.9169   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -2.9433    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4588   -0.3546    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -2.3454   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832   -1.8992    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424   -0.1201   -0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -0.7004   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8416   -0.1452   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628    0.7225    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286    1.6712   -1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5129    1.7288   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1891   -2.1766   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8228   -2.1080   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0417   -3.8814    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7326   -2.0651    2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1982   -3.7390    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479   -2.9163    3.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2599   -2.6913   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8217   -4.1405   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1842   -0.8076   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4749    0.1763   -2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1460    0.1525   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3860   -1.8237    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0545   -0.9780    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8452   -0.2902    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5989    2.3299   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942    2.3628    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6723    3.2413    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3741    1.5002    2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8375    2.1657   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8217    3.4341   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4278    0.3908   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9950   -0.1050    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737   -3.2181    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -2.0760    2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -3.1726    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595   -3.1850   -2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -0.7262   -3.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269    0.8373   -3.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292    1.5822   -2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -0.0419   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    2.6293   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    1.2669    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    1.9250   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650    1.8932   -1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    3.2589   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524    1.9281    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865    3.3497    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595    1.7306    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6398    4.0081   -0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593    3.0187   -2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638    3.7690   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232    1.0128    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6589    1.5556    1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9406    3.7197    1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2888    3.9894    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7271    4.1919    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7960    2.0895    3.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3091    1.9142    2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3710    0.2809    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0832   -1.4137   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9998   -2.7775   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6477   -3.9079    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3392   -3.3835   -2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6829   -3.0700   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9604   -3.7629    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6625   -2.5436    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4974   -0.7345    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7096   -0.3303    2.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6212   -1.9509    3.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0031881 (Ampeloside Bf1)

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      15.482  -1.238   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.470   3.606   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.219   2.786   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.483   2.350   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.136   1.065   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.013   2.520   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.544   2.689   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.806   0.287   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.689  -1.542   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.988  -0.986   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.715  -0.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.952   2.180   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.782   4.952   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.614 -10.513   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.087  -3.068   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.140  -4.871   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.803   1.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.474   0.302   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.318   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.307  -0.132   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.395   1.109   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.838   0.038   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.246  -0.471   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.158  -1.712   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.421   2.011   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.197   0.600   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.317  -0.209   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.791   3.412   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.144 -10.683   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.175  -4.309   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.052  -3.631   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.989   1.296   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.129   2.650   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.763 -12.093   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.793  -5.719   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.138   1.110   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.293 -12.263   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.495  -2.560   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.808   0.332   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.206 -11.022   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.877  -1.149   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.350  -6.791   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.583  -3.800   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.881  -6.960   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.470   1.095   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.346  -0.980   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.587  -9.611   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.732  -5.380   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.456   1.448   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.864   0.940   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.468   1.050   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      22.111   5.730   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.702 -11.754   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -8.469  -1.658   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.759  -6.282   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       2.540  -3.122   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -0.491   3.252   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      23.458   3.427   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -4.851 -13.334   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -10.324  -5.889   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      23.475   0.347   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -7.912 -13.673   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -6.026  -2.729   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      20.817  -1.208   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -9.736 -11.191   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -4.789   0.092   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -5.438  -8.031   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      12.366   2.300   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      18.141   0.317   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -1.728   0.431   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      19.461   2.635   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -6.057  -9.442   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -6.644  -4.140   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -1.434  -2.220   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -4.201  -5.211   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -8.499  -8.371   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      10.850  -0.361   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   49                                                            
CONECT    4   50                                                            
CONECT    5    8   18                                                       
CONECT    6    7   21                                                       
CONECT    7    6   49                                                       
CONECT    8    5   51                                                       
CONECT    9   20   24                                                       
CONECT   10   22   27                                                       
CONECT   11   23   26                                                       
CONECT   12   25   50                                                       
CONECT   13   28   52                                                       
CONECT   14   29   53                                                       
CONECT   15   30   54                                                       
CONECT   16   31   55                                                       
CONECT   17   18   69                                                       
CONECT   18    1    5   17                                                  
CONECT   19    2   32   51                                                  
CONECT   20    9   21   22                                                  
CONECT   21    6   20   50                                                  
CONECT   22   10   20   49                                                  
CONECT   23   11   24   50                                                  
CONECT   24    9   23   56                                                  
CONECT   25   12   26   57                                                  
CONECT   26   11   25   70                                                  
CONECT   27   10   32   77                                                  
CONECT   28   13   33   71                                                  
CONECT   29   14   34   72                                                  
CONECT   30   15   35   73                                                  
CONECT   31   16   43   74                                                  
CONECT   32   19   27   49                                                  
CONECT   33   28   36   58                                                  
CONECT   34   29   37   59                                                  
CONECT   35   30   44   60                                                  
CONECT   36   33   39   61                                                  
CONECT   37   34   40   62                                                  
CONECT   38   41   43   63                                                  
CONECT   39   36   45   64                                                  
CONECT   40   37   47   65                                                  
CONECT   41   38   46   66                                                  
CONECT   42   44   48   67                                                  
CONECT   43   31   38   75                                                  
CONECT   44   35   42   76                                                  
CONECT   45   39   69   71                                                  
CONECT   46   41   70   74                                                  
CONECT   47   40   72   76                                                  
CONECT   48   42   73   75                                                  
CONECT   49    3    7   22   32                                             
CONECT   50    4   12   21   23                                             
CONECT   51    8   19   68   77                                             
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   33                                                            
CONECT   59   34                                                            
CONECT   60   35                                                            
CONECT   61   36                                                            
CONECT   62   37                                                            
CONECT   63   38                                                            
CONECT   64   39                                                            
CONECT   65   40                                                            
CONECT   66   41                                                            
CONECT   67   42                                                            
CONECT   68   51                                                            
CONECT   69   17   45                                                       
CONECT   70   26   46                                                       
CONECT   71   28   45                                                       
CONECT   72   29   47                                                       
CONECT   73   30   48                                                       
CONECT   74   31   46                                                       
CONECT   75   43   48                                                       
CONECT   76   44   47                                                       
CONECT   77   27   51                                                       
MASTER        0    0    0    0    0    0    0    0   77    0  170    0
END
Download

3D PDB for HMDB0031881 (Ampeloside Bf1)

COMPND    HMDB0031881
HETATM    1  C1  UNL     1     -11.653   3.552   1.047  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.578   2.041   1.042  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.111   1.580   0.997  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.512   2.126  -0.229  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.082   1.809  -0.494  1.00  0.00           C  
HETATM    6  O1  UNL     1      -7.768   2.437  -1.682  1.00  0.00           O  
HETATM    7  O2  UNL     1      -7.803   0.465  -0.675  1.00  0.00           O  
HETATM    8  C6  UNL     1      -6.488   0.228  -0.373  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.577  -0.015  -1.523  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.402   0.909  -1.394  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.108   0.262  -1.141  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.969  -0.715  -0.040  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.738  -1.528  -0.383  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.557  -2.588   0.501  1.00  0.00           O  
HETATM   15  C12 UNL     1      -0.545  -0.615  -0.270  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.643  -1.467  -0.643  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.742  -0.734  -1.347  1.00  0.00           C  
HETATM   18  O4  UNL     1       2.750  -1.601  -1.802  1.00  0.00           O  
HETATM   19  C15 UNL     1       3.951  -1.442  -1.114  1.00  0.00           C  
HETATM   20  O5  UNL     1       4.890  -0.805  -1.924  1.00  0.00           O  
HETATM   21  C16 UNL     1       6.038  -0.440  -1.296  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.809   0.806  -0.477  1.00  0.00           C  
HETATM   23  O6  UNL     1       6.975   1.220   0.173  1.00  0.00           O  
HETATM   24  C18 UNL     1       6.651  -1.480  -0.385  1.00  0.00           C  
HETATM   25  O7  UNL     1       7.601  -0.911   0.462  1.00  0.00           O  
HETATM   26  C19 UNL     1       8.842  -1.399   0.138  1.00  0.00           C  
HETATM   27  O8  UNL     1       9.393  -2.052   1.239  1.00  0.00           O  
HETATM   28  C20 UNL     1      10.465  -2.856   0.888  1.00  0.00           C  
HETATM   29  C21 UNL     1      11.380  -3.030   2.084  1.00  0.00           C  
HETATM   30  O9  UNL     1      10.616  -3.634   3.104  1.00  0.00           O  
HETATM   31  C22 UNL     1      11.166  -2.426  -0.353  1.00  0.00           C  
HETATM   32  O10 UNL     1      10.773  -3.180  -1.478  1.00  0.00           O  
HETATM   33  C23 UNL     1      11.122  -0.961  -0.616  1.00  0.00           C  
HETATM   34  O11 UNL     1      12.217  -0.276  -0.074  1.00  0.00           O  
HETATM   35  C24 UNL     1      12.965   0.368  -1.039  1.00  0.00           C  
HETATM   36  O12 UNL     1      14.260  -0.066  -1.172  1.00  0.00           O  
HETATM   37  C25 UNL     1      15.098   0.212  -0.113  1.00  0.00           C  
HETATM   38  C26 UNL     1      15.059  -0.840   0.956  1.00  0.00           C  
HETATM   39  O13 UNL     1      15.942  -0.492   1.967  1.00  0.00           O  
HETATM   40  C27 UNL     1      14.977   1.588   0.452  1.00  0.00           C  
HETATM   41  O14 UNL     1      15.444   1.579   1.770  1.00  0.00           O  
HETATM   42  C28 UNL     1      13.588   2.148   0.480  1.00  0.00           C  
HETATM   43  O15 UNL     1      12.807   1.617   1.506  1.00  0.00           O  
HETATM   44  C29 UNL     1      12.913   1.879  -0.839  1.00  0.00           C  
HETATM   45  O16 UNL     1      13.623   2.482  -1.848  1.00  0.00           O  
HETATM   46  C30 UNL     1       9.819  -0.293  -0.219  1.00  0.00           C  
HETATM   47  O17 UNL     1       9.979   0.473   0.945  1.00  0.00           O  
HETATM   48  C31 UNL     1       5.649  -2.283   0.397  1.00  0.00           C  
HETATM   49  O18 UNL     1       5.102  -1.550   1.455  1.00  0.00           O  
HETATM   50  C32 UNL     1       4.483  -2.678  -0.482  1.00  0.00           C  
HETATM   51  O19 UNL     1       4.962  -3.608  -1.404  1.00  0.00           O  
HETATM   52  C33 UNL     1       1.248  -0.003  -2.544  1.00  0.00           C  
HETATM   53  O20 UNL     1       2.164   0.992  -2.878  1.00  0.00           O  
HETATM   54  C34 UNL     1      -0.142   0.554  -2.433  1.00  0.00           C  
HETATM   55  C35 UNL     1      -0.624   0.680  -0.992  1.00  0.00           C  
HETATM   56  C36 UNL     1       0.356   1.649  -0.336  1.00  0.00           C  
HETATM   57  C37 UNL     1      -2.001   1.282  -1.025  1.00  0.00           C  
HETATM   58  C38 UNL     1      -2.313   2.227   0.089  1.00  0.00           C  
HETATM   59  C39 UNL     1      -3.683   2.287   0.596  1.00  0.00           C  
HETATM   60  C40 UNL     1      -4.804   1.993  -0.400  1.00  0.00           C  
HETATM   61  C41 UNL     1      -4.977   3.253  -1.187  1.00  0.00           C  
HETATM   62  C42 UNL     1      -5.936   1.461   0.358  1.00  0.00           C  
HETATM   63  C43 UNL     1      -7.164   2.146   0.661  1.00  0.00           C  
HETATM   64  C44 UNL     1      -7.226   3.550   1.105  1.00  0.00           C  
HETATM   65  C45 UNL     1     -12.248   1.562   2.295  1.00  0.00           C  
HETATM   66  O21 UNL     1     -12.276   0.199   2.458  1.00  0.00           O  
HETATM   67  C46 UNL     1     -12.983  -0.439   1.446  1.00  0.00           C  
HETATM   68  O22 UNL     1     -12.158  -1.387   0.842  1.00  0.00           O  
HETATM   69  C47 UNL     1     -12.852  -2.090  -0.138  1.00  0.00           C  
HETATM   70  C48 UNL     1     -11.938  -3.162  -0.704  1.00  0.00           C  
HETATM   71  O23 UNL     1     -12.612  -3.903  -1.700  1.00  0.00           O  
HETATM   72  C49 UNL     1     -14.086  -2.776   0.358  1.00  0.00           C  
HETATM   73  O24 UNL     1     -13.727  -3.900   1.064  1.00  0.00           O  
HETATM   74  C50 UNL     1     -14.988  -1.893   1.193  1.00  0.00           C  
HETATM   75  O25 UNL     1     -15.642  -0.975   0.373  1.00  0.00           O  
HETATM   76  C51 UNL     1     -14.146  -1.143   2.173  1.00  0.00           C  
HETATM   77  O26 UNL     1     -13.613  -1.963   3.166  1.00  0.00           O  
HETATM   78  H1  UNL     1     -11.918   3.942   0.021  1.00  0.00           H  
HETATM   79  H2  UNL     1     -10.726   4.034   1.348  1.00  0.00           H  
HETATM   80  H3  UNL     1     -12.467   3.917   1.706  1.00  0.00           H  
HETATM   81  H4  UNL     1     -12.041   1.681   0.111  1.00  0.00           H  
HETATM   82  H5  UNL     1      -9.601   1.846   1.941  1.00  0.00           H  
HETATM   83  H6  UNL     1     -10.153   0.474   0.970  1.00  0.00           H  
HETATM   84  H7  UNL     1     -10.085   1.776  -1.125  1.00  0.00           H  
HETATM   85  H8  UNL     1      -9.611   3.245  -0.279  1.00  0.00           H  
HETATM   86  H9  UNL     1      -8.038   1.956  -2.478  1.00  0.00           H  
HETATM   87  H10 UNL     1      -6.468  -0.687   0.259  1.00  0.00           H  
HETATM   88  H11 UNL     1      -6.188   0.169  -2.457  1.00  0.00           H  
HETATM   89  H12 UNL     1      -5.266  -1.091  -1.627  1.00  0.00           H  
HETATM   90  H13 UNL     1      -4.296   1.368  -2.434  1.00  0.00           H  
HETATM   91  H14 UNL     1      -2.862  -0.311  -2.092  1.00  0.00           H  
HETATM   92  H15 UNL     1      -2.770  -0.293   0.955  1.00  0.00           H  
HETATM   93  H16 UNL     1      -3.800  -1.430   0.072  1.00  0.00           H  
HETATM   94  H17 UNL     1      -1.844  -1.917  -1.434  1.00  0.00           H  
HETATM   95  H18 UNL     1      -2.483  -2.943   0.672  1.00  0.00           H  
HETATM   96  H19 UNL     1      -0.459  -0.355   0.830  1.00  0.00           H  
HETATM   97  H20 UNL     1       0.363  -2.345  -1.258  1.00  0.00           H  
HETATM   98  H21 UNL     1       1.083  -1.899   0.299  1.00  0.00           H  
HETATM   99  H22 UNL     1       2.242  -0.120  -0.572  1.00  0.00           H  
HETATM  100  H23 UNL     1       3.730  -0.700  -0.319  1.00  0.00           H  
HETATM  101  H24 UNL     1       6.842  -0.145  -2.042  1.00  0.00           H  
HETATM  102  H25 UNL     1       4.963   0.722   0.232  1.00  0.00           H  
HETATM  103  H26 UNL     1       5.529   1.671  -1.146  1.00  0.00           H  
HETATM  104  H27 UNL     1       7.513   1.729  -0.482  1.00  0.00           H  
HETATM  105  H28 UNL     1       7.189  -2.177  -1.061  1.00  0.00           H  
HETATM  106  H29 UNL     1       8.823  -2.108  -0.700  1.00  0.00           H  
HETATM  107  H30 UNL     1      10.042  -3.881   0.676  1.00  0.00           H  
HETATM  108  H31 UNL     1      11.733  -2.065   2.487  1.00  0.00           H  
HETATM  109  H32 UNL     1      12.198  -3.739   1.874  1.00  0.00           H  
HETATM  110  H33 UNL     1      10.248  -2.916   3.694  1.00  0.00           H  
HETATM  111  H34 UNL     1      12.260  -2.691  -0.229  1.00  0.00           H  
HETATM  112  H35 UNL     1      10.822  -4.141  -1.297  1.00  0.00           H  
HETATM  113  H36 UNL     1      11.184  -0.808  -1.731  1.00  0.00           H  
HETATM  114  H37 UNL     1      12.475   0.176  -2.032  1.00  0.00           H  
HETATM  115  H38 UNL     1      16.146   0.153  -0.547  1.00  0.00           H  
HETATM  116  H39 UNL     1      15.386  -1.824   0.543  1.00  0.00           H  
HETATM  117  H40 UNL     1      14.055  -0.978   1.414  1.00  0.00           H  
HETATM  118  H41 UNL     1      16.845  -0.290   1.675  1.00  0.00           H  
HETATM  119  H42 UNL     1      15.599   2.330  -0.115  1.00  0.00           H  
HETATM  120  H43 UNL     1      15.994   2.363   1.993  1.00  0.00           H  
HETATM  121  H44 UNL     1      13.672   3.241   0.663  1.00  0.00           H  
HETATM  122  H45 UNL     1      13.374   1.500   2.326  1.00  0.00           H  
HETATM  123  H46 UNL     1      11.837   2.166  -0.827  1.00  0.00           H  
HETATM  124  H47 UNL     1      13.822   3.434  -1.704  1.00  0.00           H  
HETATM  125  H48 UNL     1       9.428   0.391  -0.999  1.00  0.00           H  
HETATM  126  H49 UNL     1       9.995  -0.105   1.755  1.00  0.00           H  
HETATM  127  H50 UNL     1       6.074  -3.218   0.793  1.00  0.00           H  
HETATM  128  H51 UNL     1       5.152  -2.076   2.304  1.00  0.00           H  
HETATM  129  H52 UNL     1       3.674  -3.173   0.092  1.00  0.00           H  
HETATM  130  H53 UNL     1       5.559  -3.185  -2.068  1.00  0.00           H  
HETATM  131  H54 UNL     1       1.280  -0.726  -3.408  1.00  0.00           H  
HETATM  132  H55 UNL     1       2.627   0.837  -3.736  1.00  0.00           H  
HETATM  133  H56 UNL     1      -0.129   1.582  -2.865  1.00  0.00           H  
HETATM  134  H57 UNL     1      -0.817  -0.042  -3.051  1.00  0.00           H  
HETATM  135  H58 UNL     1      -0.100   2.629  -0.086  1.00  0.00           H  
HETATM  136  H59 UNL     1       0.744   1.267   0.629  1.00  0.00           H  
HETATM  137  H60 UNL     1       1.204   1.925  -1.002  1.00  0.00           H  
HETATM  138  H61 UNL     1      -2.065   1.893  -1.976  1.00  0.00           H  
HETATM  139  H62 UNL     1      -1.973   3.259  -0.193  1.00  0.00           H  
HETATM  140  H63 UNL     1      -1.652   1.928   0.956  1.00  0.00           H  
HETATM  141  H64 UNL     1      -3.887   3.350   0.944  1.00  0.00           H  
HETATM  142  H65 UNL     1      -3.860   1.731   1.566  1.00  0.00           H  
HETATM  143  H66 UNL     1      -5.640   4.008  -0.806  1.00  0.00           H  
HETATM  144  H67 UNL     1      -5.159   3.019  -2.283  1.00  0.00           H  
HETATM  145  H68 UNL     1      -3.964   3.769  -1.257  1.00  0.00           H  
HETATM  146  H69 UNL     1      -5.523   1.013   1.324  1.00  0.00           H  
HETATM  147  H70 UNL     1      -7.659   1.556   1.510  1.00  0.00           H  
HETATM  148  H71 UNL     1      -7.941   3.720   1.977  1.00  0.00           H  
HETATM  149  H72 UNL     1      -6.289   3.989   1.486  1.00  0.00           H  
HETATM  150  H73 UNL     1      -7.727   4.192   0.318  1.00  0.00           H  
HETATM  151  H74 UNL     1     -11.796   2.089   3.166  1.00  0.00           H  
HETATM  152  H75 UNL     1     -13.309   1.914   2.241  1.00  0.00           H  
HETATM  153  H76 UNL     1     -13.371   0.281   0.729  1.00  0.00           H  
HETATM  154  H77 UNL     1     -13.083  -1.414  -0.999  1.00  0.00           H  
HETATM  155  H78 UNL     1     -11.000  -2.777  -1.119  1.00  0.00           H  
HETATM  156  H79 UNL     1     -11.648  -3.908   0.076  1.00  0.00           H  
HETATM  157  H80 UNL     1     -13.339  -3.384  -2.090  1.00  0.00           H  
HETATM  158  H81 UNL     1     -14.683  -3.070  -0.535  1.00  0.00           H  
HETATM  159  H82 UNL     1     -12.960  -3.763   1.652  1.00  0.00           H  
HETATM  160  H83 UNL     1     -15.663  -2.544   1.760  1.00  0.00           H  
HETATM  161  H84 UNL     1     -16.497  -0.735   0.840  1.00  0.00           H  
HETATM  162  H85 UNL     1     -14.710  -0.330   2.678  1.00  0.00           H  
HETATM  163  H86 UNL     1     -12.621  -1.951   3.189  1.00  0.00           H  
CONECT    1    2   78   79   80
CONECT    2    3   65   81
CONECT    3    4   82   83
CONECT    4    5   84   85
CONECT    5    6    7   63
CONECT    6   86
CONECT    7    8
CONECT    8    9   62   87
CONECT    9   10   88   89
CONECT   10   11   60   90
CONECT   11   12   57   91
CONECT   12   13   92   93
CONECT   13   14   15   94
CONECT   14   95
CONECT   15   16   55   96
CONECT   16   17   97   98
CONECT   17   18   52   99
CONECT   18   19
CONECT   19   20   50  100
CONECT   20   21
CONECT   21   22   24  101
CONECT   22   23  102  103
CONECT   23  104
CONECT   24   25   48  105
CONECT   25   26
CONECT   26   27   46  106
CONECT   27   28
CONECT   28   29   31  107
CONECT   29   30  108  109
CONECT   30  110
CONECT   31   32   33  111
CONECT   32  112
CONECT   33   34   46  113
CONECT   34   35
CONECT   35   36   44  114
CONECT   36   37
CONECT   37   38   40  115
CONECT   38   39  116  117
CONECT   39  118
CONECT   40   41   42  119
CONECT   41  120
CONECT   42   43   44  121
CONECT   43  122
CONECT   44   45  123
CONECT   45  124
CONECT   46   47  125
CONECT   47  126
CONECT   48   49   50  127
CONECT   49  128
CONECT   50   51  129
CONECT   51  130
CONECT   52   53   54  131
CONECT   53  132
CONECT   54   55  133  134
CONECT   55   56   57
CONECT   56  135  136  137
CONECT   57   58  138
CONECT   58   59  139  140
CONECT   59   60  141  142
CONECT   60   61   62
CONECT   61  143  144  145
CONECT   62   63  146
CONECT   63   64  147
CONECT   64  148  149  150
CONECT   65   66  151  152
CONECT   66   67
CONECT   67   68   76  153
CONECT   68   69
CONECT   69   70   72  154
CONECT   70   71  155  156
CONECT   71  157
CONECT   72   73   74  158
CONECT   73  159
CONECT   74   75   76  160
CONECT   75  161
CONECT   76   77  162
CONECT   77  163
END
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SMILES for HMDB0031881 (Ampeloside Bf1)

CC(CCC1(O)OC2CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0031881 (Ampeloside Bf1)

InChI=1S/C51H86O26/c1-18(17-69-45-39(64)36(61)33(58)28(13-52)71-45)5-8-51(68)19(2)32-27(77-51)10-22-20-9-24(56)23-11-26(25(57)12-50(23,4)21(20)6-7-49(22,32)3)70-46-41(66)38(63)43(31(16-55)74-46)75-48-42(67)44(35(60)30(15-54)73-48)76-47-40(65)37(62)34(59)29(14-53)72-47/h18-48,52-68H,5-17H2,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC51H86O26
Average Molecular Weight1115.2129
Monoisotopic Molecular Weight1114.540732924
IUPAC Name16-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,15,19-triol
Traditional Name16-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,15,19-triol
CAS Registry Number118524-13-3
SMILES
CC(CCC1(O)OC2CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C51H86O26/c1-18(17-69-45-39(64)36(61)33(58)28(13-52)71-45)5-8-51(68)19(2)32-27(77-51)10-22-20-9-24(56)23-11-26(25(57)12-50(23,4)21(20)6-7-49(22,32)3)70-46-41(66)38(63)43(31(16-55)74-46)75-48-42(67)44(35(60)30(15-54)73-48)76-47-40(65)37(62)34(59)29(14-53)72-47/h18-48,52-68H,5-17H2,1-4H3
InChI KeyRPLNTGAJLNTPGI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.39 g/LALOGPS
logP-1.7ALOGPS
logP-5.3ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)11.46ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area426.98 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity255.53 m³·mol⁻¹ChemAxon
Polarizability117.05 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+307.432859911
AllCCS[M+H-H2O]+308.232859911
AllCCS[M+NH4]+306.732859911
AllCCS[M+Na]+306.532859911
AllCCS[M-H]-321.832859911
AllCCS[M+Na-2H]-327.732859911
AllCCS[M+HCOO]-334.132859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bf1 10V, Positive-QTOFsplash10-01y2-7200108809-c486093c5167d71029c72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bf1 20V, Positive-QTOFsplash10-03mr-1100309705-6f12159905f0af7256722016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bf1 40V, Positive-QTOFsplash10-03fr-3311209503-1637af4320c01cf868f02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bf1 10V, Negative-QTOFsplash10-01ot-9600113324-ba19ec4b4cbbbc015a7f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bf1 20V, Negative-QTOFsplash10-004j-9501007403-225856b72282a3608df92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bf1 40V, Negative-QTOFsplash10-004i-3601019200-092c6cbd191c3f0cca732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bf1 10V, Positive-QTOFsplash10-016s-9808001507-039bdbf7c4a789c8583c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bf1 20V, Positive-QTOFsplash10-006x-2905111502-2cae997684ffe2f248fb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bf1 40V, Positive-QTOFsplash10-01ow-9601000202-0b499cae38521c9f93342021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bf1 10V, Negative-QTOFsplash10-03di-1900000300-1dca30786ab232eb97022021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bf1 20V, Negative-QTOFsplash10-08fr-9400000001-25e2e9dece28cdd9d51a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bf1 40V, Negative-QTOFsplash10-0ab9-9100002201-4b8e681633976e1708bc2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008566
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14187144
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. 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.