Hmdb loader

Showing metabocard for Helianthoside B (HMDB0040617)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:10:42 UTC
Update Date2022-03-07 02:56:40 UTC
HMDB IDHMDB0040617
Secondary Accession Numbers
  • HMDB40617
Metabolite Identification
Common NameHelianthoside B
DescriptionHelianthoside B 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 B.
Structure
Data?1563863569
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040617 (Helianthoside B)


  Mrv0541 02241219072D          

 83 92  0  0  0  0            999 V2000
   -1.0711    0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697    3.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697    2.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    2.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    2.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    1.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176    3.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763    2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    2.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7662    0.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0921    2.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4726    2.7383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0040617 (Helianthoside B)

HMDB0040617
     RDKit          3D
Helianthoside B
177186  0  0  0  0  0  0  0  0999 V2000
   11.5963   -1.1219    2.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9624   -0.6172    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870   -0.3260    0.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.0112    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495   -0.6355    0.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5785    0.1156    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -0.7941    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659   -0.1473    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    0.9350    1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071    0.2262    2.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568    1.9517    1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    2.5431   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650    2.8868   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    2.6863    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    3.9405    1.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    1.4369    1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    1.5669    2.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154    1.6189    2.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    2.1083    1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    2.0838    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    3.1805    1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494    4.0036    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6900    3.5394    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003    5.4322    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.7538   -2.8174    1.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.3922   -3.8126   -0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5617   -0.8647    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6255    0.5256    0.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1643   -1.1788    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1970   -0.6262    0.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641    1.0914   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845    0.7832   -2.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348    1.8040   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    2.6610    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    4.0714   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    1.4517    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040617 (Helianthoside B)


  Mrv0541 02241219072D          

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   -4.6435    1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9704    4.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    3.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5022    1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9309   -0.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9309    1.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5022    2.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -0.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629   -1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592   -1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435   -1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290   -0.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397   -1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736   -2.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799   -1.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1698   -2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3842   -3.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1805   -3.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7634   -3.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503   -2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7542   -2.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333   -1.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9309   -1.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5610   -3.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936   -4.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   -4.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 78 79  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040617

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(O)CC43C)C(=O)OC3OCC(O)C(O)C3OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C2(C)C)C(O)C(O)C1OC1OCC(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C58H94O25/c1-23-44(80-47-40(69)34(63)27(60)21-74-47)38(67)42(71)48(76-23)79-33-13-14-55(7)30(54(33,5)6)12-15-56(8)31(55)11-10-25-26-18-53(3,4)16-17-58(26,32(62)19-57(25,56)9)52(73)83-51-46(35(64)28(61)22-75-51)82-49-43(72)39(68)45(24(2)77-49)81-50-41(70)37(66)36(65)29(20-59)78-50/h10,23-24,26-51,59-72H,11-22H2,1-9H3

> <INCHI_KEY>
PLKRAHMPROXVOQ-UHFFFAOYSA-N

> <FORMULA>
C58H94O25

> <MOLECULAR_WEIGHT>
1191.352

> <EXACT_MASS>
1190.608418558

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
126.90747500288902

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl 10-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]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-carboxylate

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
-0.6328984923333353

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.085693410728481

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.675939639533858

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216157919807

> <JCHEM_POLAR_SURFACE_AREA>
392.5900000000001

> <JCHEM_REFRACTIVITY>
282.212

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl 10-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]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-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040617 (Helianthoside B)

HMDB0040617
     RDKit          3D
Helianthoside B
177186  0  0  0  0  0  0  0  0999 V2000
   11.5963   -1.1219    2.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9624   -0.6172    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870   -0.3260    0.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.0112    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495   -0.6355    0.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5785    0.1156    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -0.7941    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659   -0.1473    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    0.9350    1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071    0.2262    2.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568    1.9517    1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    2.5431   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650    2.8868   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    2.6863    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    3.9405    1.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    1.4369    1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    1.5669    2.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154    1.6189    2.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    2.1083    1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    2.0838    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    3.1805    1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494    4.0036    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6900    3.5394    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003    5.4322    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685    4.0505   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294    2.8547   -1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    1.7832   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997    0.7109   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186    0.3188    0.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165    0.1632   -1.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5379   -0.8509   -1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039   -1.9995   -1.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -2.7854   -2.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3257   -2.0316   -3.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6268   -2.4773   -4.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3983   -0.5461   -3.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2319    0.1422   -4.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7730   -0.3986   -2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7970   -1.2513   -1.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9461   -0.6378   -1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9921   -0.9522   -2.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2431   -0.5856   -1.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2422   -0.9567   -2.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5252   -1.3817   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8299   -1.3816   -0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4550   -2.5819    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8409   -2.7966    1.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6646   -1.7787    1.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0230   -2.1221    3.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8612   -2.1902    4.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9706   -1.6758    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7538   -2.8174    1.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6642   -1.4813   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8295   -1.6115   -0.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7235   -2.5910   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3922   -3.8126   -0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5617   -0.8647    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6255    0.5256    0.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1643   -1.1788    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1970   -0.6262    0.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641    1.0914   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845    0.7832   -2.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348    1.8040   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    2.6610    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    4.0714   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    1.4517    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0418    1.4782    2.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1172    2.5155    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0473   -2.4443    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1008   -3.3662    0.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2146   -2.6275   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511   -3.9408   -0.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2987   -1.6265   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4591   -2.3109    0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5265   -2.0877   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5311   -1.4476   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6015   -1.0423   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3576   -2.2947   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7863   -2.9190   -0.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3990   -3.1353   -2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2087   -2.4529   -3.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1059   -3.3782   -1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0040617 (Helianthoside B)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.999   0.166   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.667  -0.604   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.667   0.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.667   1.706   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.303   6.326   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.303   4.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.002   4.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.667   4.786   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.667   4.016   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.667   2.476   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.999   1.706   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.999   3.246   0.000  0.00  0.00           C+0
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HETATM   14  C   UNK     0       5.929   4.901   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.669   4.016   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.669   2.476   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.334   1.706   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.002   2.476   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.002   0.936   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.030   1.657   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.550   3.333   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.639   4.421   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.127   4.023   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.216   5.111   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.702   4.714   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.001   1.706   0.000  0.00  0.00           O+0
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HETATM   28  C   UNK     0       9.525   2.535   0.000  0.00  0.00           C+0
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HETATM   43  C   UNK     0      -8.668   2.476   0.000  0.00  0.00           C+0
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HETATM   53  C   UNK     0     -12.669   1.706   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -12.669   0.166   0.000  0.00  0.00           O+0
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HETATM   59  O   UNK     0     -16.671  -0.604   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -16.671   2.476   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -14.004   4.016   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       8.835  -0.042   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.746  -1.130   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.144  -2.619   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       9.631  -3.017   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      10.721  -1.929   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      10.321  -0.440   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       6.258  -0.733   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      12.207  -2.327   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      10.031  -4.503   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       7.056  -3.708   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      11.517  -4.904   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      11.917  -6.390   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      13.404  -6.788   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      14.492  -5.699   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      14.094  -4.213   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      12.608  -3.813   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      15.182  -3.122   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      16.671  -3.523   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      15.981  -6.100   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      13.801  -8.276   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      10.826  -7.478   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0       1.437   0.371   0.000  0.00  0.00           C+0
CONECT    1    2   11   48                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3   10   18   83                                             
CONECT    5    6   51                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11    1   10   12   33                                             
CONECT   12   11                                                            
CONECT   13   14   51                                                       
CONECT   14   13   15                                                       
CONECT   15    6   14   16   21                                             
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18    4    7   17   19                                             
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   15   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   30                                                       
CONECT   26   16                                                            
CONECT   27   28   62                                                       
CONECT   28   23   27   29                                                  
CONECT   29   28   30   32                                                  
CONECT   30   25   29   31                                                  
CONECT   31   30                                                            
CONECT   32   29                                                            
CONECT   33   11   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   37   41   43                                                  
CONECT   43   42   44   46                                                  
CONECT   44   39   43   45                                                  
CONECT   45   44   53                                                       
CONECT   46   43                                                            
CONECT   47   48                                                            
CONECT   48    1   35   47   49                                             
CONECT   49   48                                                            
CONECT   50   51                                                            
CONECT   51    5   13   50   52                                             
CONECT   52   51                                                            
CONECT   53   45   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   59                                                  
CONECT   57   56   58   60                                                  
CONECT   58   53   57   61                                                  
CONECT   59   56                                                            
CONECT   60   57                                                            
CONECT   61   58                                                            
CONECT   62   27   63   67                                                  
CONECT   63   62   64   68                                                  
CONECT   64   63   65   71                                                  
CONECT   65   64   66   70                                                  
CONECT   66   65   67   69                                                  
CONECT   67   62   66                                                       
CONECT   68   63                                                            
CONECT   69   66                                                            
CONECT   70   65   72                                                       
CONECT   71   64                                                            
CONECT   72   70   73   77                                                  
CONECT   73   72   74   82                                                  
CONECT   74   73   75   81                                                  
CONECT   75   74   76   80                                                  
CONECT   76   75   77   78                                                  
CONECT   77   72   76                                                       
CONECT   78   76   79                                                       
CONECT   79   78                                                            
CONECT   80   75                                                            
CONECT   81   74                                                            
CONECT   82   73                                                            
CONECT   83    4                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  184    0
END
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3D PDB for HMDB0040617 (Helianthoside B)

COMPND    HMDB0040617
HETATM    1  C1  UNL     1      11.596  -1.122   2.041  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.962  -0.617   0.733  1.00  0.00           C  
HETATM    3  O1  UNL     1       9.687  -0.326   0.987  1.00  0.00           O  
HETATM    4  C3  UNL     1       8.673  -1.011   0.332  1.00  0.00           C  
HETATM    5  O2  UNL     1       7.549  -0.635   0.980  1.00  0.00           O  
HETATM    6  C4  UNL     1       6.579   0.116   0.366  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.381  -0.794   0.360  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.066  -0.147   0.366  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.932   0.935   1.459  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.207   0.226   2.746  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.957   1.952   1.069  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.581   2.543  -0.255  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.165   2.887  -0.472  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.249   2.686   0.716  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.402   3.941   1.579  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.547   1.437   1.472  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.881   1.567   2.820  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.415   1.619   2.474  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.074   2.108   1.361  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.588   2.084   1.153  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.312   3.180   1.798  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.249   4.004   1.022  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.690   3.539   1.299  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.200   5.432   1.576  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.068   4.051  -0.449  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.529   2.855  -1.099  1.00  0.00           C  
HETATM   27  C25 UNL     1      -1.935   1.783  -0.241  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.000   0.711  -0.242  1.00  0.00           C  
HETATM   29  O3  UNL     1      -3.419   0.319   0.865  1.00  0.00           O  
HETATM   30  O4  UNL     1      -3.516   0.163  -1.386  1.00  0.00           O  
HETATM   31  C27 UNL     1      -4.538  -0.851  -1.318  1.00  0.00           C  
HETATM   32  O5  UNL     1      -4.004  -1.999  -1.806  1.00  0.00           O  
HETATM   33  C28 UNL     1      -4.800  -2.785  -2.617  1.00  0.00           C  
HETATM   34  C29 UNL     1      -5.326  -2.032  -3.821  1.00  0.00           C  
HETATM   35  O6  UNL     1      -6.627  -2.477  -4.048  1.00  0.00           O  
HETATM   36  C30 UNL     1      -5.398  -0.546  -3.544  1.00  0.00           C  
HETATM   37  O7  UNL     1      -6.232   0.142  -4.376  1.00  0.00           O  
HETATM   38  C31 UNL     1      -5.773  -0.399  -2.057  1.00  0.00           C  
HETATM   39  O8  UNL     1      -6.797  -1.251  -1.767  1.00  0.00           O  
HETATM   40  C32 UNL     1      -7.946  -0.638  -1.285  1.00  0.00           C  
HETATM   41  O9  UNL     1      -8.992  -0.952  -2.144  1.00  0.00           O  
HETATM   42  C33 UNL     1     -10.243  -0.586  -1.676  1.00  0.00           C  
HETATM   43  C34 UNL     1     -11.242  -0.957  -2.740  1.00  0.00           C  
HETATM   44  C35 UNL     1     -10.525  -1.382  -0.430  1.00  0.00           C  
HETATM   45  O10 UNL     1     -11.830  -1.382  -0.010  1.00  0.00           O  
HETATM   46  C36 UNL     1     -12.455  -2.582   0.131  1.00  0.00           C  
HETATM   47  O11 UNL     1     -12.841  -2.797   1.489  1.00  0.00           O  
HETATM   48  C37 UNL     1     -13.665  -1.779   1.934  1.00  0.00           C  
HETATM   49  C38 UNL     1     -14.023  -2.122   3.370  1.00  0.00           C  
HETATM   50  O12 UNL     1     -12.861  -2.190   4.118  1.00  0.00           O  
HETATM   51  C39 UNL     1     -14.971  -1.676   1.181  1.00  0.00           C  
HETATM   52  O13 UNL     1     -15.754  -2.817   1.315  1.00  0.00           O  
HETATM   53  C40 UNL     1     -14.664  -1.481  -0.275  1.00  0.00           C  
HETATM   54  O14 UNL     1     -15.829  -1.612  -0.996  1.00  0.00           O  
HETATM   55  C41 UNL     1     -13.724  -2.591  -0.692  1.00  0.00           C  
HETATM   56  O15 UNL     1     -14.392  -3.813  -0.586  1.00  0.00           O  
HETATM   57  C42 UNL     1      -9.562  -0.865   0.619  1.00  0.00           C  
HETATM   58  O16 UNL     1      -9.625   0.526   0.756  1.00  0.00           O  
HETATM   59  C43 UNL     1      -8.164  -1.179   0.110  1.00  0.00           C  
HETATM   60  O17 UNL     1      -7.197  -0.626   0.949  1.00  0.00           O  
HETATM   61  C44 UNL     1      -0.764   1.091  -0.915  1.00  0.00           C  
HETATM   62  O18 UNL     1      -1.185   0.783  -2.217  1.00  0.00           O  
HETATM   63  C45 UNL     1       0.535   1.804  -0.939  1.00  0.00           C  
HETATM   64  C46 UNL     1       0.800   2.661   0.280  1.00  0.00           C  
HETATM   65  C47 UNL     1       0.484   4.071  -0.111  1.00  0.00           C  
HETATM   66  C48 UNL     1       6.367   1.452   1.029  1.00  0.00           C  
HETATM   67  C49 UNL     1       7.042   1.478   2.408  1.00  0.00           C  
HETATM   68  C50 UNL     1       7.117   2.516   0.204  1.00  0.00           C  
HETATM   69  C51 UNL     1       9.047  -2.444   0.397  1.00  0.00           C  
HETATM   70  O19 UNL     1       8.101  -3.366   0.076  1.00  0.00           O  
HETATM   71  C52 UNL     1      10.215  -2.628  -0.571  1.00  0.00           C  
HETATM   72  O20 UNL     1      10.651  -3.941  -0.420  1.00  0.00           O  
HETATM   73  C53 UNL     1      11.299  -1.626  -0.319  1.00  0.00           C  
HETATM   74  O21 UNL     1      12.459  -2.311   0.032  1.00  0.00           O  
HETATM   75  C54 UNL     1      13.527  -2.088  -0.836  1.00  0.00           C  
HETATM   76  O22 UNL     1      14.531  -1.448  -0.102  1.00  0.00           O  
HETATM   77  C55 UNL     1      15.602  -1.042  -0.857  1.00  0.00           C  
HETATM   78  C56 UNL     1      16.358  -2.295  -1.258  1.00  0.00           C  
HETATM   79  O23 UNL     1      16.786  -2.919  -0.107  1.00  0.00           O  
HETATM   80  C57 UNL     1      15.399  -3.135  -2.077  1.00  0.00           C  
HETATM   81  O24 UNL     1      15.209  -2.453  -3.279  1.00  0.00           O  
HETATM   82  C58 UNL     1      14.106  -3.378  -1.368  1.00  0.00           C  
HETATM   83  O25 UNL     1      14.399  -4.164  -0.242  1.00  0.00           O  
HETATM   84  H1  UNL     1      11.968  -2.162   1.922  1.00  0.00           H  
HETATM   85  H2  UNL     1      10.815  -1.211   2.852  1.00  0.00           H  
HETATM   86  H3  UNL     1      12.350  -0.437   2.439  1.00  0.00           H  
HETATM   87  H4  UNL     1      11.506   0.355   0.523  1.00  0.00           H  
HETATM   88  H5  UNL     1       8.743  -0.658  -0.736  1.00  0.00           H  
HETATM   89  H6  UNL     1       6.802   0.340  -0.699  1.00  0.00           H  
HETATM   90  H7  UNL     1       5.431  -1.443  -0.559  1.00  0.00           H  
HETATM   91  H8  UNL     1       5.396  -1.545   1.204  1.00  0.00           H  
HETATM   92  H9  UNL     1       3.302  -0.917   0.663  1.00  0.00           H  
HETATM   93  H10 UNL     1       3.719   0.238  -0.613  1.00  0.00           H  
HETATM   94  H11 UNL     1       5.214  -0.236   2.799  1.00  0.00           H  
HETATM   95  H12 UNL     1       4.007   0.794   3.652  1.00  0.00           H  
HETATM   96  H13 UNL     1       3.516  -0.670   2.769  1.00  0.00           H  
HETATM   97  H14 UNL     1       5.009   2.821   1.792  1.00  0.00           H  
HETATM   98  H15 UNL     1       5.195   3.473  -0.460  1.00  0.00           H  
HETATM   99  H16 UNL     1       4.964   1.821  -1.037  1.00  0.00           H  
HETATM  100  H17 UNL     1       3.029   3.979  -0.748  1.00  0.00           H  
HETATM  101  H18 UNL     1       2.816   2.368  -1.396  1.00  0.00           H  
HETATM  102  H19 UNL     1       2.988   3.791   2.491  1.00  0.00           H  
HETATM  103  H20 UNL     1       1.430   4.342   1.930  1.00  0.00           H  
HETATM  104  H21 UNL     1       2.981   4.747   1.036  1.00  0.00           H  
HETATM  105  H22 UNL     1       1.923   0.630   0.959  1.00  0.00           H  
HETATM  106  H23 UNL     1       2.012   0.563   3.329  1.00  0.00           H  
HETATM  107  H24 UNL     1       2.231   2.295   3.505  1.00  0.00           H  
HETATM  108  H25 UNL     1      -0.266   1.221   3.216  1.00  0.00           H  
HETATM  109  H26 UNL     1      -1.910   1.131   1.728  1.00  0.00           H  
HETATM  110  H27 UNL     1      -1.593   3.852   2.376  1.00  0.00           H  
HETATM  111  H28 UNL     1      -2.915   2.751   2.672  1.00  0.00           H  
HETATM  112  H29 UNL     1      -5.338   4.388   0.949  1.00  0.00           H  
HETATM  113  H30 UNL     1      -4.820   3.450   2.390  1.00  0.00           H  
HETATM  114  H31 UNL     1      -4.932   2.641   0.729  1.00  0.00           H  
HETATM  115  H32 UNL     1      -2.348   5.936   1.051  1.00  0.00           H  
HETATM  116  H33 UNL     1      -3.130   5.461   2.665  1.00  0.00           H  
HETATM  117  H34 UNL     1      -4.109   5.941   1.171  1.00  0.00           H  
HETATM  118  H35 UNL     1      -4.055   4.369  -0.893  1.00  0.00           H  
HETATM  119  H36 UNL     1      -2.404   4.930  -0.686  1.00  0.00           H  
HETATM  120  H37 UNL     1      -3.361   2.454  -1.771  1.00  0.00           H  
HETATM  121  H38 UNL     1      -1.762   3.118  -1.866  1.00  0.00           H  
HETATM  122  H39 UNL     1      -4.767  -1.026  -0.223  1.00  0.00           H  
HETATM  123  H40 UNL     1      -4.152  -3.594  -3.016  1.00  0.00           H  
HETATM  124  H41 UNL     1      -5.609  -3.297  -2.056  1.00  0.00           H  
HETATM  125  H42 UNL     1      -4.741  -2.271  -4.730  1.00  0.00           H  
HETATM  126  H43 UNL     1      -7.286  -1.754  -4.146  1.00  0.00           H  
HETATM  127  H44 UNL     1      -4.366  -0.150  -3.628  1.00  0.00           H  
HETATM  128  H45 UNL     1      -7.105   0.276  -3.913  1.00  0.00           H  
HETATM  129  H46 UNL     1      -6.017   0.667  -1.842  1.00  0.00           H  
HETATM  130  H47 UNL     1      -7.774   0.451  -1.227  1.00  0.00           H  
HETATM  131  H48 UNL     1     -10.287   0.522  -1.451  1.00  0.00           H  
HETATM  132  H49 UNL     1     -11.325  -2.067  -2.736  1.00  0.00           H  
HETATM  133  H50 UNL     1     -12.213  -0.449  -2.620  1.00  0.00           H  
HETATM  134  H51 UNL     1     -10.786  -0.689  -3.714  1.00  0.00           H  
HETATM  135  H52 UNL     1     -10.215  -2.429  -0.615  1.00  0.00           H  
HETATM  136  H53 UNL     1     -11.882  -3.471  -0.124  1.00  0.00           H  
HETATM  137  H54 UNL     1     -13.125  -0.836   1.847  1.00  0.00           H  
HETATM  138  H55 UNL     1     -14.752  -1.388   3.722  1.00  0.00           H  
HETATM  139  H56 UNL     1     -14.537  -3.113   3.319  1.00  0.00           H  
HETATM  140  H57 UNL     1     -13.037  -1.814   5.003  1.00  0.00           H  
HETATM  141  H58 UNL     1     -15.494  -0.771   1.557  1.00  0.00           H  
HETATM  142  H59 UNL     1     -16.585  -2.640   1.825  1.00  0.00           H  
HETATM  143  H60 UNL     1     -14.232  -0.495  -0.502  1.00  0.00           H  
HETATM  144  H61 UNL     1     -15.818  -2.338  -1.664  1.00  0.00           H  
HETATM  145  H62 UNL     1     -13.480  -2.445  -1.756  1.00  0.00           H  
HETATM  146  H63 UNL     1     -13.844  -4.399  -0.005  1.00  0.00           H  
HETATM  147  H64 UNL     1      -9.658  -1.397   1.586  1.00  0.00           H  
HETATM  148  H65 UNL     1      -9.784   0.703   1.720  1.00  0.00           H  
HETATM  149  H66 UNL     1      -8.069  -2.282   0.044  1.00  0.00           H  
HETATM  150  H67 UNL     1      -7.440  -0.881   1.871  1.00  0.00           H  
HETATM  151  H68 UNL     1      -0.651   0.109  -0.399  1.00  0.00           H  
HETATM  152  H69 UNL     1      -0.693  -0.005  -2.560  1.00  0.00           H  
HETATM  153  H70 UNL     1       1.338   1.042  -1.011  1.00  0.00           H  
HETATM  154  H71 UNL     1       0.604   2.435  -1.837  1.00  0.00           H  
HETATM  155  H72 UNL     1      -0.377   4.433   0.470  1.00  0.00           H  
HETATM  156  H73 UNL     1       1.311   4.797  -0.013  1.00  0.00           H  
HETATM  157  H74 UNL     1       0.203   4.164  -1.206  1.00  0.00           H  
HETATM  158  H75 UNL     1       7.495   0.466   2.628  1.00  0.00           H  
HETATM  159  H76 UNL     1       6.360   1.822   3.196  1.00  0.00           H  
HETATM  160  H77 UNL     1       7.917   2.164   2.439  1.00  0.00           H  
HETATM  161  H78 UNL     1       8.213   2.391   0.322  1.00  0.00           H  
HETATM  162  H79 UNL     1       6.882   3.489   0.682  1.00  0.00           H  
HETATM  163  H80 UNL     1       6.903   2.444  -0.858  1.00  0.00           H  
HETATM  164  H81 UNL     1       9.468  -2.692   1.407  1.00  0.00           H  
HETATM  165  H82 UNL     1       8.052  -3.598  -0.898  1.00  0.00           H  
HETATM  166  H83 UNL     1       9.783  -2.546  -1.588  1.00  0.00           H  
HETATM  167  H84 UNL     1      11.007  -4.227  -1.307  1.00  0.00           H  
HETATM  168  H85 UNL     1      11.504  -1.074  -1.252  1.00  0.00           H  
HETATM  169  H86 UNL     1      13.261  -1.408  -1.661  1.00  0.00           H  
HETATM  170  H87 UNL     1      15.374  -0.382  -1.695  1.00  0.00           H  
HETATM  171  H88 UNL     1      16.274  -0.460  -0.172  1.00  0.00           H  
HETATM  172  H89 UNL     1      17.215  -1.994  -1.872  1.00  0.00           H  
HETATM  173  H90 UNL     1      17.415  -3.652  -0.273  1.00  0.00           H  
HETATM  174  H91 UNL     1      15.928  -4.115  -2.248  1.00  0.00           H  
HETATM  175  H92 UNL     1      14.405  -2.761  -3.735  1.00  0.00           H  
HETATM  176  H93 UNL     1      13.420  -3.909  -2.057  1.00  0.00           H  
HETATM  177  H94 UNL     1      15.033  -4.885  -0.494  1.00  0.00           H  
CONECT    1    2   84   85   86
CONECT    2    3   73   87
CONECT    3    4
CONECT    4    5   69   88
CONECT    5    6
CONECT    6    7   66   89
CONECT    7    8   90   91
CONECT    8    9   92   93
CONECT    9   10   11   16
CONECT   10   94   95   96
CONECT   11   12   66   97
CONECT   12   13   98   99
CONECT   13   14  100  101
CONECT   14   15   16   64
CONECT   15  102  103  104
CONECT   16   17  105
CONECT   17   18  106  107
CONECT   18   19   19  108
CONECT   19   20   64
CONECT   20   21   27  109
CONECT   21   22  110  111
CONECT   22   23   24   25
CONECT   23  112  113  114
CONECT   24  115  116  117
CONECT   25   26  118  119
CONECT   26   27  120  121
CONECT   27   28   61
CONECT   28   29   29   30
CONECT   30   31
CONECT   31   32   38  122
CONECT   32   33
CONECT   33   34  123  124
CONECT   34   35   36  125
CONECT   35  126
CONECT   36   37   38  127
CONECT   37  128
CONECT   38   39  129
CONECT   39   40
CONECT   40   41   59  130
CONECT   41   42
CONECT   42   43   44  131
CONECT   43  132  133  134
CONECT   44   45   57  135
CONECT   45   46
CONECT   46   47   55  136
CONECT   47   48
CONECT   48   49   51  137
CONECT   49   50  138  139
CONECT   50  140
CONECT   51   52   53  141
CONECT   52  142
CONECT   53   54   55  143
CONECT   54  144
CONECT   55   56  145
CONECT   56  146
CONECT   57   58   59  147
CONECT   58  148
CONECT   59   60  149
CONECT   60  150
CONECT   61   62   63  151
CONECT   62  152
CONECT   63   64  153  154
CONECT   64   65
CONECT   65  155  156  157
CONECT   66   67   68
CONECT   67  158  159  160
CONECT   68  161  162  163
CONECT   69   70   71  164
CONECT   70  165
CONECT   71   72   73  166
CONECT   72  167
CONECT   73   74  168
CONECT   74   75
CONECT   75   76   82  169
CONECT   76   77
CONECT   77   78  170  171
CONECT   78   79   80  172
CONECT   79  173
CONECT   80   81   82  174
CONECT   81  175
CONECT   82   83  176
CONECT   83  177
END
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SMILES for HMDB0040617 (Helianthoside B)

CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(O)CC43C)C(=O)OC3OCC(O)C(O)C3OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C2(C)C)C(O)C(O)C1OC1OCC(O)C(O)C1O
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INCHI for HMDB0040617 (Helianthoside B)

InChI=1S/C58H94O25/c1-23-44(80-47-40(69)34(63)27(60)21-74-47)38(67)42(71)48(76-23)79-33-13-14-55(7)30(54(33,5)6)12-15-56(8)31(55)11-10-25-26-18-53(3,4)16-17-58(26,32(62)19-57(25,56)9)52(73)83-51-46(35(64)28(61)22-75-51)82-49-43(72)39(68)45(24(2)77-49)81-50-41(70)37(66)36(65)29(20-59)78-50/h10,23-24,26-51,59-72H,11-22H2,1-9H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-[(3,4-Dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl 10-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]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 acidHMDB
Chemical FormulaC58H94O25
Average Molecular Weight1191.352
Monoisotopic Molecular Weight1190.608418558
IUPAC Name3-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl 10-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]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-carboxylate
Traditional Name3-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl 10-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]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-carboxylate
CAS Registry Number29108-67-6
SMILES
CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(O)CC43C)C(=O)OC3OCC(O)C(O)C3OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C2(C)C)C(O)C(O)C1OC1OCC(O)C(O)C1O
InChI Identifier
InChI=1S/C58H94O25/c1-23-44(80-47-40(69)34(63)27(60)21-74-47)38(67)42(71)48(76-23)79-33-13-14-55(7)30(54(33,5)6)12-15-56(8)31(55)11-10-25-26-18-53(3,4)16-17-58(26,32(62)19-57(25,56)9)52(73)83-51-46(35(64)28(61)22-75-51)82-49-43(72)39(68)45(24(2)77-49)81-50-41(70)37(66)36(65)29(20-59)78-50/h10,23-24,26-51,59-72H,11-22H2,1-9H3
InChI KeyPLKRAHMPROXVOQ-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
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Hydroxy acid
  • Oxane
  • Cyclic alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Oxacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Polyol
  • Acetal
  • Organic oxide
  • Organic oxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • 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 Solubility0.85 g/LALOGPS
logP1.1ALOGPS
logP-0.63ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)11.68ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area392.59 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity282.21 m³·mol⁻¹ChemAxon
Polarizability126.91 ųChemAxon
Number of Rings10ChemAxon
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-2H]-372.34130932474
DeepCCS[M+Na]+346.29830932474
AllCCS[M+H]+350.432859911
AllCCS[M+H-H2O]+350.932859911
AllCCS[M+NH4]+350.032859911
AllCCS[M+Na]+349.832859911
AllCCS[M-H]-282.432859911
AllCCS[M+Na-2H]-288.032859911
AllCCS[M+HCOO]-294.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Helianthoside B 10V, Positive-QTOFsplash10-01x1-6700202971-fb02dede82e9e48e7db32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Helianthoside B 20V, Positive-QTOFsplash10-0f7k-4300305971-36ebce7e67de12e8b8842017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Helianthoside B 40V, Positive-QTOFsplash10-0002-3710214951-b0c9661889d936f38eb02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Helianthoside B 10V, Negative-QTOFsplash10-00ei-3912000530-c48c8c2a8a2ab6c53fbc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Helianthoside B 20V, Negative-QTOFsplash10-00ei-3902000430-376dec23ade79716bebd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Helianthoside B 40V, Negative-QTOFsplash10-01r2-4913001421-cf106222eb628bca61342017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Helianthoside B 10V, Positive-QTOFsplash10-0007-1900000120-a01fdb42232b7444358a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Helianthoside B 20V, Positive-QTOFsplash10-0005-1900000330-335dd966ea2ffee28e722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Helianthoside B 40V, Positive-QTOFsplash10-0002-1900100100-a4f0080e629fd65811342021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Helianthoside B 10V, Negative-QTOFsplash10-052r-2900312400-ec40fb4d5ec2052405952021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Helianthoside B 20V, Negative-QTOFsplash10-0a73-9800000000-17f58115282ef67e69762021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Helianthoside B 40V, Negative-QTOFsplash10-00ba-7200060792-626cf38ca7e9f68cd5af2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDFDB020408
KNApSAcK IDC00039363
Chemspider ID3209692
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3990655
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1884771
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.