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Showing metabocard for Helianthoside A (HMDB0040945)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:33:35 UTC
Update Date2022-03-07 02:56:48 UTC
HMDB IDHMDB0040945
Secondary Accession Numbers
  • HMDB40945
Metabolite Identification
Common NameHelianthoside A
DescriptionHelianthoside A belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Helianthoside A.
Structure
Data?1563863606
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040945 (Helianthoside A)


  Mrv0541 05061312162D          

 74 82  0  0  0  0            999 V2000
    1.7057   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111   -2.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465   -0.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8397   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715   -1.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2780   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 72 73  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040945 (Helianthoside A)

HMDB0040945
     RDKit          3D
Helianthoside A
160168  0  0  0  0  0  0  0  0999 V2000
   11.3605   -2.4203   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1341   -3.5760   -1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8128   -3.9206   -1.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.0776   -1.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1409   -1.7973   -1.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8864   -1.2409   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6737   -0.0555   -1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0385    0.6105   -2.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7036    0.8283   -1.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834    0.5753   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713    1.4250    0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871    0.8012    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819    0.9404    1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919   -0.1974    2.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649    1.0209    1.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    0.6900    3.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5629    2.9079    4.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103    3.2374    5.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    2.9558    6.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756    3.7666    6.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    5.0670    6.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    3.7882    5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    2.6408    4.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109    4.0020    3.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9311    2.3698   -1.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0670    0.1974   -2.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0662   -0.4044   -1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6558   -1.7713   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710   -0.6054   -0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286   -1.6729   -1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413   -1.1047    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    1.4103   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    2.8103   -0.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3445    0.4670    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046    0.6655    1.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9183   -0.9152    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -1.7976    1.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5840   -3.2252   -3.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5315   -4.5941   -3.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0157   -2.7918   -3.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5615   -3.2842   -4.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8465   -3.3619   -2.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9348   -2.5100   -2.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4224   -2.4701    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2839   -1.4469   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7350   -2.5437    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040945 (Helianthoside A)


  Mrv0541 05061312162D          

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  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 69  1  0  0  0  0
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  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 72  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 72  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 69  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 40  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 42  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 37 45  1  0  0  0  0
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 61 62  1  0  0  0  0
 61 66  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 74  1  0  0  0  0
 66 67  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040945

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(C)OC(OC3C(O)C(COC4OCC(O)C(O)C4O)OC(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(O)CC65C)C(O)=O)C4(C)C)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C53H86O21/c1-22-32(56)35(59)38(62)44(69-22)73-41-23(2)70-45(39(63)36(41)60)74-42-34(58)27(21-68-43-37(61)33(57)26(54)20-67-43)71-46(40(42)64)72-31-13-14-50(7)28(49(31,5)6)12-15-51(8)29(50)11-10-24-25-18-48(3,4)16-17-53(25,47(65)66)30(55)19-52(24,51)9/h10,22-23,25-46,54-64H,11-21H2,1-9H3,(H,65,66)

> <INCHI_KEY>
URWTWFXFHITMQC-UHFFFAOYSA-N

> <FORMULA>
C53H86O21

> <MOLECULAR_WEIGHT>
1059.2373

> <EXACT_MASS>
1058.566159814

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
113.79366139571921

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.004834658999998

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.696245271777476

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.608656351682626

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726782095556283

> <JCHEM_POLAR_SURFACE_AREA>
333.67

> <JCHEM_REFRACTIVITY>
255.7433000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040945 (Helianthoside A)

HMDB0040945
     RDKit          3D
Helianthoside A
160168  0  0  0  0  0  0  0  0999 V2000
   11.3605   -2.4203   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1341   -3.5760   -1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8128   -3.9206   -1.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.0776   -1.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1409   -1.7973   -1.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8864   -1.2409   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6737   -0.0555   -1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0385    0.6105   -2.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7036    0.8283   -1.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834    0.5753   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713    1.4250    0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871    0.8012    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819    0.9404    1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919   -0.1974    2.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649    1.0209    1.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    0.6900    3.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    1.6486    4.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    2.9079    4.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103    3.2374    5.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    2.9558    6.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756    3.7666    6.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    5.0670    6.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    3.7882    5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    2.6408    4.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109    4.0020    3.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    4.2418    2.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122    0.0722    0.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    0.9119   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536    0.3119   -1.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    0.6598   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877    1.5067   -2.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850    1.6929   -2.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414    0.3884   -2.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686   -0.0509   -3.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984   -0.5271   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220   -1.8531   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9492   -1.5843   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6733   -0.5694   -1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9104   -1.1126   -3.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251    0.6573   -1.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578    1.4901   -0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2645    1.3994    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2267    0.5665   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5133    0.6146    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5867   -0.2708    1.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7928   -1.1444    1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2916   -2.4994    2.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7657   -0.6535    2.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5810   -1.4411    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6914   -0.3848   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6859    0.6873   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5228    1.9339   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8512    2.6855   -0.9553 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8730    2.1554    1.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1545    0.9806   -1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9311    2.3698   -1.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0670    0.1974   -2.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0662   -0.4044   -1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6558   -1.7713   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710   -0.6054   -0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286   -1.6729   -1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413   -1.1047    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    1.4103   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    2.8103   -0.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3445    0.4670    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046    0.6655    1.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9183   -0.9152    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -1.7976    1.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5840   -3.2252   -3.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5315   -4.5941   -3.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0157   -2.7918   -3.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5615   -3.2842   -4.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8465   -3.3619   -2.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9348   -2.5100   -2.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4224   -2.4701    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2839   -1.4469   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7350   -2.5437    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6347   -4.4542   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0195   -3.4896   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451   -2.0583   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3603   -0.4657   -2.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.2167   -3.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7471    0.2782   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9683    1.6971   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020   -0.4520   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795   -0.2924    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    1.8115    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132   -0.9713    2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8763    2.0348    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -0.2805    3.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715    0.6202    3.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307    2.9829    3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433    3.1524    7.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928    1.8660    6.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322    3.2835    7.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184    5.7389    6.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890    4.6740    5.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3480    2.8065    4.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777    4.9553    4.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1034    4.3918    2.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286    1.7369    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    1.3022   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246    2.5131   -2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406    1.0690   -3.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    2.3178   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663    2.2684   -3.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -1.0883   -3.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321    0.2692   -4.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523    0.5179   -4.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -0.1939   -0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3615   -2.3393   -2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -2.5963   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3929   -2.5426   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693   -1.1065    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2464   -0.2969   -3.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1270   -1.7529   -3.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8346   -1.7595   -3.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1493    1.2840   -2.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8851    2.5966   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109    1.4080    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303    2.1395    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5271    1.6710    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6133   -0.8410    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5987    0.2976    2.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1671   -3.1779    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2858   -2.3322    2.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9914   -2.9091    3.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6536   -0.1834    2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3106    0.0440    3.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1829   -1.5192    3.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1532   -2.3677    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7674   -0.0055   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7430   -0.8746   -1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8374    2.2279    1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0601    0.8438   -2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5434    2.7632   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5332    0.9157   -3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4812   -0.5810   -3.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8056   -2.0541   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1009   -2.6239   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6763   -1.9035   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -2.6725   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -1.8223   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822   -1.3481   -2.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -1.7647    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799   -1.5558    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813   -0.1958    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004    1.2391   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120    3.2702   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1841    1.1662    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    1.3238    2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9288   -0.9685    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -2.7310    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9607   -2.7069   -4.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4535   -4.9883   -3.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1200   -1.6740   -3.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4977   -2.9535   -4.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2808   -4.3459   -2.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6788   -1.5515   -2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0040945 (Helianthoside A)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.184  -5.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.516  -5.775   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.784  -5.044   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.784  -3.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.554  -4.684   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.487   1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.487  -0.503   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.167  -1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.846  -0.393   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.519  -1.158   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.613  -2.546   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.184  -3.465   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.184  -1.925   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.190   1.163   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.113  -0.272   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.852  -1.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.852  -2.695   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.518  -3.465   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.167  -2.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.399  -4.004   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.416  -3.722   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.734  -1.841   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.822  -0.752   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.185  -3.465   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.849  -2.695   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.515  -3.465   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.515  -5.005   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.818  -5.775   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.152  -5.005   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.487  -5.775   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.819  -5.005   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.154  -5.775   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.486  -5.005   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.821  -5.775   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.821  -7.315   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -10.155  -8.085   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.487  -7.315   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -12.822  -8.085   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.818  -2.695   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.152  -3.465   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.487  -2.695   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.819  -3.465   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.154  -2.695   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -12.822  -5.005   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -11.487  -5.775   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.155  -5.005   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -10.155  -3.465   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -3.487  -1.155   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.819  -0.385   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.154  -1.155   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -7.486  -0.385   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.821  -1.155   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.487   1.925   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.819   1.155   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.154   1.925   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -6.154   3.465   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -7.486   1.155   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -8.821   1.925   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -8.821   3.465   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -7.486   4.235   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -7.486   5.775   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.154   6.545   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -11.487   3.465   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -10.155   4.235   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -10.155   5.775   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -8.821   6.545   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -8.821   8.085   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       0.859  -6.956   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       1.849  -5.775   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       2.840  -6.956   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       8.861   3.106   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       9.845   1.938   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      10.840   3.106   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0     -11.487   6.545   0.000  0.00  0.00           O+0
CONECT    1    2   12   69                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11   19                                             
CONECT    5    4                                                            
CONECT    6    7   72                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    4   10   12                                                  
CONECT   12    1   11   13   25                                             
CONECT   13   12                                                            
CONECT   14   15   72                                                       
CONECT   15   14   16                                                       
CONECT   16    7   15   17   22                                             
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19    4    8   18   20                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   16   21   23                                                  
CONECT   23   22                                                            
CONECT   24   17                                                            
CONECT   25   12   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   69                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   40                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   46                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   45                                                  
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   29   39   41                                                  
CONECT   41   40   42   48                                                  
CONECT   42   31   41   43                                                  
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45   37   44   46                                                  
CONECT   46   34   45   47                                                  
CONECT   47   46                                                            
CONECT   48   41   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   57                                                  
CONECT   52   51                                                            
CONECT   53   54                                                            
CONECT   54   49   53   55                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   51   55   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61                                                            
CONECT   63   64                                                            
CONECT   64   59   63   65                                                  
CONECT   65   64   66   74                                                  
CONECT   66   61   65   67                                                  
CONECT   67   66                                                            
CONECT   68   69                                                            
CONECT   69    1   27   68   70                                             
CONECT   70   69                                                            
CONECT   71   72                                                            
CONECT   72    6   14   71   73                                             
CONECT   73   72                                                            
CONECT   74   65                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  164    0
END
Download

3D PDB for HMDB0040945 (Helianthoside A)

COMPND    HMDB0040945
HETATM    1  C1  UNL     1      11.361  -2.420  -0.068  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.134  -3.576  -1.040  1.00  0.00           C  
HETATM    3  O1  UNL     1       9.813  -3.921  -1.144  1.00  0.00           O  
HETATM    4  C3  UNL     1       9.045  -3.078  -1.935  1.00  0.00           C  
HETATM    5  O2  UNL     1       9.141  -1.797  -1.457  1.00  0.00           O  
HETATM    6  C4  UNL     1       7.886  -1.241  -1.083  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.674  -0.055  -1.968  1.00  0.00           C  
HETATM    8  C6  UNL     1       9.038   0.611  -2.144  1.00  0.00           C  
HETATM    9  O3  UNL     1       6.704   0.828  -1.599  1.00  0.00           O  
HETATM   10  C7  UNL     1       6.183   0.575  -0.364  1.00  0.00           C  
HETATM   11  O4  UNL     1       5.171   1.425   0.035  1.00  0.00           O  
HETATM   12  C8  UNL     1       3.987   0.801   0.282  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.682   0.940   1.774  1.00  0.00           C  
HETATM   14  O5  UNL     1       4.092  -0.197   2.458  1.00  0.00           O  
HETATM   15  C10 UNL     1       2.165   1.021   1.943  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.683   0.690   3.296  1.00  0.00           C  
HETATM   17  O6  UNL     1       2.068   1.649   4.208  1.00  0.00           O  
HETATM   18  C12 UNL     1       1.563   2.908   4.011  1.00  0.00           C  
HETATM   19  O7  UNL     1       0.810   3.237   5.188  1.00  0.00           O  
HETATM   20  C13 UNL     1       1.629   2.956   6.257  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.876   3.767   6.355  1.00  0.00           C  
HETATM   22  O8  UNL     1       2.643   5.067   6.827  1.00  0.00           O  
HETATM   23  C15 UNL     1       3.645   3.788   5.047  1.00  0.00           C  
HETATM   24  O9  UNL     1       4.374   2.641   4.854  1.00  0.00           O  
HETATM   25  C16 UNL     1       2.611   4.002   3.961  1.00  0.00           C  
HETATM   26  O10 UNL     1       3.145   4.242   2.735  1.00  0.00           O  
HETATM   27  O11 UNL     1       1.712   0.072   0.971  1.00  0.00           O  
HETATM   28  C17 UNL     1       1.539   0.912  -0.187  1.00  0.00           C  
HETATM   29  O12 UNL     1       0.754   0.312  -1.114  1.00  0.00           O  
HETATM   30  C18 UNL     1      -0.587   0.660  -1.073  1.00  0.00           C  
HETATM   31  C19 UNL     1      -1.088   1.507  -2.208  1.00  0.00           C  
HETATM   32  C20 UNL     1      -2.585   1.693  -2.157  1.00  0.00           C  
HETATM   33  C21 UNL     1      -3.341   0.388  -2.221  1.00  0.00           C  
HETATM   34  C22 UNL     1      -3.169  -0.051  -3.657  1.00  0.00           C  
HETATM   35  C23 UNL     1      -2.798  -0.527  -1.195  1.00  0.00           C  
HETATM   36  C24 UNL     1      -3.522  -1.853  -1.397  1.00  0.00           C  
HETATM   37  C25 UNL     1      -4.949  -1.584  -1.023  1.00  0.00           C  
HETATM   38  C26 UNL     1      -5.673  -0.569  -1.854  1.00  0.00           C  
HETATM   39  C27 UNL     1      -5.910  -1.113  -3.279  1.00  0.00           C  
HETATM   40  C28 UNL     1      -4.825   0.657  -1.881  1.00  0.00           C  
HETATM   41  C29 UNL     1      -4.958   1.490  -0.670  1.00  0.00           C  
HETATM   42  C30 UNL     1      -6.264   1.399   0.011  1.00  0.00           C  
HETATM   43  C31 UNL     1      -7.227   0.566  -0.227  1.00  0.00           C  
HETATM   44  C32 UNL     1      -8.513   0.615   0.563  1.00  0.00           C  
HETATM   45  C33 UNL     1      -8.587  -0.271   1.734  1.00  0.00           C  
HETATM   46  C34 UNL     1      -9.793  -1.144   1.883  1.00  0.00           C  
HETATM   47  C35 UNL     1      -9.292  -2.499   2.428  1.00  0.00           C  
HETATM   48  C36 UNL     1     -10.766  -0.653   2.955  1.00  0.00           C  
HETATM   49  C37 UNL     1     -10.581  -1.441   0.676  1.00  0.00           C  
HETATM   50  C38 UNL     1     -10.691  -0.385  -0.343  1.00  0.00           C  
HETATM   51  C39 UNL     1      -9.686   0.687  -0.378  1.00  0.00           C  
HETATM   52  C40 UNL     1     -10.523   1.934  -0.036  1.00  0.00           C  
HETATM   53  O13 UNL     1     -10.851   2.685  -0.955  1.00  0.00           O  
HETATM   54  O14 UNL     1     -10.873   2.155   1.301  1.00  0.00           O  
HETATM   55  C41 UNL     1      -9.155   0.981  -1.744  1.00  0.00           C  
HETATM   56  O15 UNL     1      -8.931   2.370  -1.834  1.00  0.00           O  
HETATM   57  C42 UNL     1      -8.067   0.197  -2.356  1.00  0.00           C  
HETATM   58  C43 UNL     1      -7.066  -0.404  -1.344  1.00  0.00           C  
HETATM   59  C44 UNL     1      -7.656  -1.771  -1.092  1.00  0.00           C  
HETATM   60  C45 UNL     1      -1.371  -0.605  -0.910  1.00  0.00           C  
HETATM   61  C46 UNL     1      -0.729  -1.673  -1.788  1.00  0.00           C  
HETATM   62  C47 UNL     1      -1.141  -1.105   0.522  1.00  0.00           C  
HETATM   63  C48 UNL     1       2.876   1.410  -0.545  1.00  0.00           C  
HETATM   64  O16 UNL     1       2.937   2.810  -0.349  1.00  0.00           O  
HETATM   65  C49 UNL     1       7.344   0.467   0.597  1.00  0.00           C  
HETATM   66  O17 UNL     1       7.005   0.666   1.915  1.00  0.00           O  
HETATM   67  C50 UNL     1       7.918  -0.915   0.400  1.00  0.00           C  
HETATM   68  O18 UNL     1       7.005  -1.798   1.024  1.00  0.00           O  
HETATM   69  C51 UNL     1       9.584  -3.225  -3.348  1.00  0.00           C  
HETATM   70  O19 UNL     1       9.532  -4.594  -3.655  1.00  0.00           O  
HETATM   71  C52 UNL     1      11.016  -2.792  -3.442  1.00  0.00           C  
HETATM   72  O20 UNL     1      11.561  -3.284  -4.641  1.00  0.00           O  
HETATM   73  C53 UNL     1      11.847  -3.362  -2.333  1.00  0.00           C  
HETATM   74  O21 UNL     1      12.935  -2.510  -2.130  1.00  0.00           O  
HETATM   75  H1  UNL     1      12.422  -2.470   0.310  1.00  0.00           H  
HETATM   76  H2  UNL     1      11.284  -1.447  -0.573  1.00  0.00           H  
HETATM   77  H3  UNL     1      10.735  -2.544   0.826  1.00  0.00           H  
HETATM   78  H4  UNL     1      11.635  -4.454  -0.525  1.00  0.00           H  
HETATM   79  H5  UNL     1       8.020  -3.490  -1.962  1.00  0.00           H  
HETATM   80  H6  UNL     1       7.145  -2.058  -1.311  1.00  0.00           H  
HETATM   81  H7  UNL     1       7.360  -0.466  -2.975  1.00  0.00           H  
HETATM   82  H8  UNL     1       9.509   0.217  -3.073  1.00  0.00           H  
HETATM   83  H9  UNL     1       9.747   0.278  -1.329  1.00  0.00           H  
HETATM   84  H10 UNL     1       8.968   1.697  -2.110  1.00  0.00           H  
HETATM   85  H11 UNL     1       5.702  -0.452  -0.390  1.00  0.00           H  
HETATM   86  H12 UNL     1       3.979  -0.292   0.097  1.00  0.00           H  
HETATM   87  H13 UNL     1       4.149   1.812   2.237  1.00  0.00           H  
HETATM   88  H14 UNL     1       3.513  -0.971   2.235  1.00  0.00           H  
HETATM   89  H15 UNL     1       1.876   2.035   1.628  1.00  0.00           H  
HETATM   90  H16 UNL     1       2.093  -0.281   3.656  1.00  0.00           H  
HETATM   91  H17 UNL     1       0.572   0.620   3.326  1.00  0.00           H  
HETATM   92  H18 UNL     1       0.931   2.983   3.134  1.00  0.00           H  
HETATM   93  H19 UNL     1       1.043   3.152   7.199  1.00  0.00           H  
HETATM   94  H20 UNL     1       1.893   1.866   6.263  1.00  0.00           H  
HETATM   95  H21 UNL     1       3.532   3.284   7.129  1.00  0.00           H  
HETATM   96  H22 UNL     1       3.118   5.739   6.233  1.00  0.00           H  
HETATM   97  H23 UNL     1       4.289   4.674   5.087  1.00  0.00           H  
HETATM   98  H24 UNL     1       5.348   2.806   4.740  1.00  0.00           H  
HETATM   99  H25 UNL     1       2.078   4.955   4.268  1.00  0.00           H  
HETATM  100  H26 UNL     1       4.103   4.392   2.724  1.00  0.00           H  
HETATM  101  H27 UNL     1       0.929   1.737   0.279  1.00  0.00           H  
HETATM  102  H28 UNL     1      -0.683   1.302  -0.169  1.00  0.00           H  
HETATM  103  H29 UNL     1      -0.625   2.513  -2.163  1.00  0.00           H  
HETATM  104  H30 UNL     1      -0.741   1.069  -3.156  1.00  0.00           H  
HETATM  105  H31 UNL     1      -2.819   2.318  -1.289  1.00  0.00           H  
HETATM  106  H32 UNL     1      -2.866   2.268  -3.063  1.00  0.00           H  
HETATM  107  H33 UNL     1      -2.856  -1.088  -3.787  1.00  0.00           H  
HETATM  108  H34 UNL     1      -4.032   0.269  -4.306  1.00  0.00           H  
HETATM  109  H35 UNL     1      -2.352   0.518  -4.204  1.00  0.00           H  
HETATM  110  H36 UNL     1      -3.267  -0.194  -0.203  1.00  0.00           H  
HETATM  111  H37 UNL     1      -3.362  -2.339  -2.340  1.00  0.00           H  
HETATM  112  H38 UNL     1      -3.160  -2.596  -0.614  1.00  0.00           H  
HETATM  113  H39 UNL     1      -5.393  -2.543  -0.838  1.00  0.00           H  
HETATM  114  H40 UNL     1      -4.869  -1.106   0.008  1.00  0.00           H  
HETATM  115  H41 UNL     1      -6.246  -0.297  -3.971  1.00  0.00           H  
HETATM  116  H42 UNL     1      -5.127  -1.753  -3.641  1.00  0.00           H  
HETATM  117  H43 UNL     1      -6.835  -1.759  -3.296  1.00  0.00           H  
HETATM  118  H44 UNL     1      -5.149   1.284  -2.769  1.00  0.00           H  
HETATM  119  H45 UNL     1      -4.885   2.597  -0.967  1.00  0.00           H  
HETATM  120  H46 UNL     1      -4.211   1.408   0.128  1.00  0.00           H  
HETATM  121  H47 UNL     1      -6.430   2.139   0.821  1.00  0.00           H  
HETATM  122  H48 UNL     1      -8.527   1.671   1.020  1.00  0.00           H  
HETATM  123  H49 UNL     1      -7.613  -0.841   1.907  1.00  0.00           H  
HETATM  124  H50 UNL     1      -8.599   0.298   2.735  1.00  0.00           H  
HETATM  125  H51 UNL     1      -9.167  -3.178   1.576  1.00  0.00           H  
HETATM  126  H52 UNL     1      -8.286  -2.332   2.856  1.00  0.00           H  
HETATM  127  H53 UNL     1      -9.991  -2.909   3.192  1.00  0.00           H  
HETATM  128  H54 UNL     1     -11.654  -0.183   2.494  1.00  0.00           H  
HETATM  129  H55 UNL     1     -10.311   0.044   3.655  1.00  0.00           H  
HETATM  130  H56 UNL     1     -11.183  -1.519   3.553  1.00  0.00           H  
HETATM  131  H57 UNL     1     -11.585  -1.809   1.024  1.00  0.00           H  
HETATM  132  H58 UNL     1     -10.153  -2.368   0.187  1.00  0.00           H  
HETATM  133  H59 UNL     1     -11.767  -0.005  -0.259  1.00  0.00           H  
HETATM  134  H60 UNL     1     -10.743  -0.875  -1.365  1.00  0.00           H  
HETATM  135  H61 UNL     1     -11.837   2.228   1.608  1.00  0.00           H  
HETATM  136  H62 UNL     1     -10.060   0.844  -2.431  1.00  0.00           H  
HETATM  137  H63 UNL     1      -8.543   2.763  -1.036  1.00  0.00           H  
HETATM  138  H64 UNL     1      -7.533   0.916  -3.035  1.00  0.00           H  
HETATM  139  H65 UNL     1      -8.481  -0.581  -3.025  1.00  0.00           H  
HETATM  140  H66 UNL     1      -7.806  -2.054  -0.047  1.00  0.00           H  
HETATM  141  H67 UNL     1      -7.101  -2.624  -1.536  1.00  0.00           H  
HETATM  142  H68 UNL     1      -8.676  -1.903  -1.577  1.00  0.00           H  
HETATM  143  H69 UNL     1      -1.186  -2.672  -1.654  1.00  0.00           H  
HETATM  144  H70 UNL     1       0.353  -1.822  -1.493  1.00  0.00           H  
HETATM  145  H71 UNL     1      -0.682  -1.348  -2.848  1.00  0.00           H  
HETATM  146  H72 UNL     1      -0.282  -1.765   0.619  1.00  0.00           H  
HETATM  147  H73 UNL     1      -2.080  -1.556   0.922  1.00  0.00           H  
HETATM  148  H74 UNL     1      -0.981  -0.196   1.136  1.00  0.00           H  
HETATM  149  H75 UNL     1       3.100   1.239  -1.616  1.00  0.00           H  
HETATM  150  H76 UNL     1       2.812   3.270  -1.217  1.00  0.00           H  
HETATM  151  H77 UNL     1       8.184   1.166   0.279  1.00  0.00           H  
HETATM  152  H78 UNL     1       7.596   1.324   2.372  1.00  0.00           H  
HETATM  153  H79 UNL     1       8.929  -0.969   0.839  1.00  0.00           H  
HETATM  154  H80 UNL     1       7.276  -2.731   0.870  1.00  0.00           H  
HETATM  155  H81 UNL     1       8.961  -2.707  -4.098  1.00  0.00           H  
HETATM  156  H82 UNL     1      10.454  -4.988  -3.626  1.00  0.00           H  
HETATM  157  H83 UNL     1      11.120  -1.674  -3.481  1.00  0.00           H  
HETATM  158  H84 UNL     1      12.498  -2.954  -4.763  1.00  0.00           H  
HETATM  159  H85 UNL     1      12.281  -4.346  -2.659  1.00  0.00           H  
HETATM  160  H86 UNL     1      12.679  -1.551  -2.099  1.00  0.00           H  
CONECT    1    2   75   76   77
CONECT    2    3   73   78
CONECT    3    4
CONECT    4    5   69   79
CONECT    5    6
CONECT    6    7   67   80
CONECT    7    8    9   81
CONECT    8   82   83   84
CONECT    9   10
CONECT   10   11   65   85
CONECT   11   12
CONECT   12   13   63   86
CONECT   13   14   15   87
CONECT   14   88
CONECT   15   16   27   89
CONECT   16   17   90   91
CONECT   17   18
CONECT   18   19   25   92
CONECT   19   20
CONECT   20   21   93   94
CONECT   21   22   23   95
CONECT   22   96
CONECT   23   24   25   97
CONECT   24   98
CONECT   25   26   99
CONECT   26  100
CONECT   27   28
CONECT   28   29   63  101
CONECT   29   30
CONECT   30   31   60  102
CONECT   31   32  103  104
CONECT   32   33  105  106
CONECT   33   34   35   40
CONECT   34  107  108  109
CONECT   35   36   60  110
CONECT   36   37  111  112
CONECT   37   38  113  114
CONECT   38   39   40   58
CONECT   39  115  116  117
CONECT   40   41  118
CONECT   41   42  119  120
CONECT   42   43   43  121
CONECT   43   44   58
CONECT   44   45   51  122
CONECT   45   46  123  124
CONECT   46   47   48   49
CONECT   47  125  126  127
CONECT   48  128  129  130
CONECT   49   50  131  132
CONECT   50   51  133  134
CONECT   51   52   55
CONECT   52   53   53   54
CONECT   54  135
CONECT   55   56   57  136
CONECT   56  137
CONECT   57   58  138  139
CONECT   58   59
CONECT   59  140  141  142
CONECT   60   61   62
CONECT   61  143  144  145
CONECT   62  146  147  148
CONECT   63   64  149
CONECT   64  150
CONECT   65   66   67  151
CONECT   66  152
CONECT   67   68  153
CONECT   68  154
CONECT   69   70   71  155
CONECT   70  156
CONECT   71   72   73  157
CONECT   72  158
CONECT   73   74  159
CONECT   74  160
END
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SMILES for HMDB0040945 (Helianthoside A)

CC1OC(OC2C(C)OC(OC3C(O)C(COC4OCC(O)C(O)C4O)OC(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(O)CC65C)C(O)=O)C4(C)C)C3O)C(O)C2O)C(O)C(O)C1O
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INCHI for HMDB0040945 (Helianthoside A)

InChI=1S/C53H86O21/c1-22-32(56)35(59)38(62)44(69-22)73-41-23(2)70-45(39(63)36(41)60)74-42-34(58)27(21-68-43-37(61)33(57)26(54)20-67-43)71-46(40(42)64)72-31-13-14-50(7)28(49(31,5)6)12-15-51(8)29(50)11-10-24-25-18-48(3,4)16-17-53(25,47(65)66)30(55)19-52(24,51)9/h10,22-23,25-46,54-64H,11-21H2,1-9H3,(H,65,66)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
10-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylateHMDB
Chemical FormulaC53H86O21
Average Molecular Weight1059.2373
Monoisotopic Molecular Weight1058.566159814
IUPAC Name10-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Traditional Name10-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
CAS Registry Number139164-70-8
SMILES
CC1OC(OC2C(C)OC(OC3C(O)C(COC4OCC(O)C(O)C4O)OC(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(O)CC65C)C(O)=O)C4(C)C)C3O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C53H86O21/c1-22-32(56)35(59)38(62)44(69-22)73-41-23(2)70-45(39(63)36(41)60)74-42-34(58)27(21-68-43-37(61)33(57)26(54)20-67-43)71-46(40(42)64)72-31-13-14-50(7)28(49(31,5)6)12-15-51(8)29(50)11-10-24-25-18-48(3,4)16-17-53(25,47(65)66)30(55)19-52(24,51)9/h10,22-23,25-46,54-64H,11-21H2,1-9H3,(H,65,66)
InChI KeyURWTWFXFHITMQC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Oligosaccharide
  • Fatty acyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Fatty acyl
  • Hydroxy acid
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organoheterocyclic compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Acetal
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
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 Solubility0.42 g/LALOGPS
logP1.75ALOGPS
logP1ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)4.61ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area333.67 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity255.74 m³·mol⁻¹ChemAxon
Polarizability113.79 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
DeepCCS[M+H]+314.40530932474
DeepCCS[M-H]-312.5130932474
DeepCCS[M-2H]-346.52230932474
DeepCCS[M+Na]+320.54330932474
AllCCS[M+H]+321.032859911
AllCCS[M+H-H2O]+321.432859911
AllCCS[M+NH4]+320.632859911
AllCCS[M+Na]+320.432859911
AllCCS[M-H]-260.932859911
AllCCS[M+Na-2H]-267.332859911
AllCCS[M+HCOO]-274.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Helianthoside A 10V, Positive-QTOFsplash10-0595-7100900642-64c7033cba531561c3102017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Helianthoside A 20V, Positive-QTOFsplash10-0592-0100901521-537f5f7aadf402b243602017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Helianthoside A 40V, Positive-QTOFsplash10-006t-1300900310-99352af2458ba0170fa42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Helianthoside A 10V, Negative-QTOFsplash10-0kg2-9410510314-ed18bec17151163afdbd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Helianthoside A 20V, Negative-QTOFsplash10-00dj-4500900421-2248dc917c98c7e791b32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Helianthoside A 40V, Negative-QTOFsplash10-00di-2300900200-ab573d9989255ccca9412017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Helianthoside A 10V, Negative-QTOFsplash10-0a4j-9100100125-8d70623b86eca855e3222021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Helianthoside A 20V, Negative-QTOFsplash10-0002-7300000249-5aaaec64a2b2e524adb52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Helianthoside A 40V, Negative-QTOFsplash10-014i-3100003792-f6707518944645e33f9c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Helianthoside A 10V, Positive-QTOFsplash10-0a6r-9500100112-efe23fb85f68c8fbd2612021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Helianthoside A 20V, Positive-QTOFsplash10-090r-3401304934-f695a18e17fe428ecdbc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Helianthoside A 40V, Positive-QTOFsplash10-0pb9-5424319101-ed04ba3d52ab832fa22b2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020789
KNApSAcK IDC00003530
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752990
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1887961
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.