Hmdb loader

Showing metabocard for Balanitoside (HMDB0038312)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:36:00 UTC
Update Date2022-03-07 02:55:43 UTC
HMDB IDHMDB0038312
Secondary Accession Numbers
  • HMDB38312
Metabolite Identification
Common NameBalanitoside
DescriptionBalanitoside belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a significant number of articles have been published on Balanitoside.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038312 (Balanitoside)


  Mrv0541 02241216442D          

 74 82  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0038312 (Balanitoside)

HMDB0038312
     RDKit          3D
Balanitoside
158166  0  0  0  0  0  0  0  0999 V2000
   10.1044   -1.7889    2.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9273   -0.3149    2.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6338    0.1233    1.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4386   -0.3436    2.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434    0.1014    1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1379    1.5303    1.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   -0.2666    2.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2312    1.0522    1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    0.7688    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5438    0.1621   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5633   -1.7429    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2463   -0.2628    0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3271    0.2506   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0184    0.8835   -1.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1352    1.6746   -1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7844    2.8008   -2.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9547    3.5125   -2.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2309    0.7847   -2.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0038312 (Balanitoside)


  Mrv0541 02241216442D          

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M  END
> <DATABASE_ID>
HMDB0038312

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H84O23/c1-20(19-66-45-40(62)37(59)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-47-42(64)39(61)43(31(18-54)71-47)72-48-44(38(60)35(57)30(17-53)70-48)73-46-41(63)36(58)33(55)22(3)67-46/h6,20-22,24-48,52-65H,7-19H2,1-5H3

> <INCHI_KEY>
YGVBGPSWCYFEAW-UHFFFAOYSA-N

> <FORMULA>
C51H84O23

> <MOLECULAR_WEIGHT>
1065.1989

> <EXACT_MASS>
1064.540338994

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
111.2681530837935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-2.2708307343333334

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.957643937445582

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.505328769691614

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702989543

> <JCHEM_POLAR_SURFACE_AREA>
366.2900000000001

> <JCHEM_REFRACTIVITY>
251.88550000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038312 (Balanitoside)

HMDB0038312
     RDKit          3D
Balanitoside
158166  0  0  0  0  0  0  0  0999 V2000
   10.1044   -1.7889    2.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9273   -0.3149    2.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6338    0.1233    1.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4386   -0.3436    2.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434    0.1014    1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1379    1.5303    1.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   -0.2666    2.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361   -0.2871    1.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312    1.0522    1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    0.7688    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    1.8422   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138    2.5720    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664    1.8975    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569    1.3841    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532    0.6881    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726   -0.6189   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719   -1.1341   -0.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413   -2.3636    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118   -3.3186   -0.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6545   -3.0678   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6726   -2.3818   -2.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9288   -2.1238   -2.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3696   -2.3208    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7285   -2.4784    0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4384   -1.3153    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0870   -1.2689    1.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9860   -2.2513    1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3976   -3.5985    2.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4953   -4.4627    2.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0458   -2.3658    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0358   -1.4004    1.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5386   -2.1826   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6325   -1.8678   -1.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4966   -1.0754   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1454    0.1413   -0.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1501    1.0474   -1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4262    1.3218   -1.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0549    2.3832   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4013    2.2122    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3323    3.6872   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8807    4.3654   -2.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8612    3.5467   -1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5118    3.7730   -2.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3009    2.2572   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0010    2.3440    0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8266   -2.9168    1.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7469   -4.2965    1.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163   -2.3734    1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483   -1.1383    2.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329   -0.5017   -1.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    0.8097   -2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032    1.5254   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    3.0189   -1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703    1.2011   -1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582   -0.2708   -1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162   -0.6066   -1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438    0.1621   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3614    1.1730   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444   -0.6646    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8201   -0.4735    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5633   -1.7429    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1130    0.2898    1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2463   -0.2628    0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3271    0.2506   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0184    0.8835   -1.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1352    1.6746   -1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7844    2.8008   -2.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9547    3.5125   -2.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2309    0.7847   -2.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4420    1.1957   -1.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9763   -0.6454   -1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3052   -1.2955   -2.9696 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3330   -0.8383   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7703   -2.1011   -0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3879   -2.2763    3.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1028   -2.2985    1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1149   -1.9670    2.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9820    0.0798    3.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6134   -0.1899    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6767    1.2503    1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4791    0.2146    3.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4531   -1.4011    2.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8368    1.8597    2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2046   -1.0421    2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    1.1536    2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863    1.9151    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124   -0.1098    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488    2.5836   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498    3.6591    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    2.6464    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362    1.8198    2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225    0.6340    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418    1.3256   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -1.3118    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820   -2.6765    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1998   -4.0482   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1342   -3.0187   -2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147   -1.4045   -2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3697   -2.8826   -3.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0659   -1.2565    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7633   -0.4230    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5339   -1.9308    2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8304   -4.0814    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8513   -3.5368    3.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6600   -5.0600    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5210   -3.3858    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3300   -1.4943    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0885   -3.1129   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2188   -1.1864   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1562   -1.0214   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0569    2.4712   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.2977    2.8687    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7296    1.1893    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5523    4.3589   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0103    5.3295   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3624    4.3784   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1916    4.3613   -3.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2834    2.1565   -1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1235    2.7564    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4835   -2.5649    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4776   -4.7083    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691   -3.0726    2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251   -1.0889    3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -1.3751   -2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735   -0.6522   -2.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421    1.4762   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    0.6745   -3.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798    3.5598   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    3.1491   -2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071    3.4555   -1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993    1.6485   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -0.8917   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -0.6010   -2.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687   -0.5124   -2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -1.6874   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783    1.9158   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363    1.7474   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    0.5726   -1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -1.7701    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1627    0.3011   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162   -1.5891   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179   -2.5279   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143   -2.0791    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0574    0.1473    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561    1.3933    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8123    1.0189    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4624    2.1257   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0701    3.4681   -2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4400    2.4094   -3.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2211    4.0399   -2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3494    0.8972   -3.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6523    2.1352   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9855   -1.1466   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3995   -0.9528   -3.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1575   -0.7650    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3533   -2.7459   -1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END
Download

PDB for HMDB0038312 (Balanitoside)

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      -2.998  -0.239   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.998  -1.779   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.663  -2.549   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.331  -1.779   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.331  -0.239   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.663   0.531   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.004  -2.549   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.338  -1.779   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.338  -0.239   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.004   0.531   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.670   0.531   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.670   2.071   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.338   2.841   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.004   2.071   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.136   0.056   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.039   1.301   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.136   2.549   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.505   1.779   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.505   3.319   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.039   3.794   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.333  -2.549   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.331   1.301   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.832   3.604   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.565   5.259   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.037   3.157   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.664   1.751   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.196   1.589   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.100   2.834   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.823   0.183   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.352   0.021   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       7.826   4.823   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.978  -1.386   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.075  -2.631   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.701  -4.037   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.231  -4.199   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.137  -2.954   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.511  -1.548   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.795  -5.285   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.421  -6.691   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      15.857  -5.606   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      17.669  -3.113   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.417  -0.300   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.665  -1.779   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.665  -0.239   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.999   0.531   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.331  -0.239   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.331  -1.779   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.999  -2.549   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.999   2.071   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -8.331   2.841   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -9.666   0.531   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -9.666  -2.549   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -6.999  -4.089   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -13.668   2.841   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -13.668   4.381   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -15.000   5.151   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -16.335   4.381   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -16.335   2.841   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -15.000   2.071   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -17.669   2.071   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -17.669   5.151   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -15.000   6.691   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -12.333   5.151   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -11.001  -0.239   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -12.333   0.531   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -13.668  -0.239   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -13.668  -1.779   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -12.333  -2.549   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -11.001  -1.779   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -15.000  -2.549   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -15.000   0.531   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -12.333   2.071   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0     -12.333  -4.089   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0     -13.668  -4.859   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   22                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15                                                  
CONECT   12   11   13   17   23                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   12   16   20                                                  
CONECT   18   16   19                                                       
CONECT   19   18   20   25   31                                             
CONECT   20   17   19   24                                                  
CONECT   21    2   43                                                       
CONECT   22    5                                                            
CONECT   23   12                                                            
CONECT   24   20                                                            
CONECT   25   19   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   32                                                       
CONECT   31   19                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   41                                                  
CONECT   37   32   36   42                                                  
CONECT   38   34   39                                                       
CONECT   39   38                                                            
CONECT   40   35                                                            
CONECT   41   36                                                            
CONECT   42   37                                                            
CONECT   43   21   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   49                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   52                                                  
CONECT   48   43   47   53                                                  
CONECT   49   45   50                                                       
CONECT   50   49                                                            
CONECT   51   46   64                                                       
CONECT   52   47                                                            
CONECT   53   48                                                            
CONECT   54   55   59   72                                                  
CONECT   55   54   56   63                                                  
CONECT   56   55   57   62                                                  
CONECT   57   56   58   61                                                  
CONECT   58   57   59   60                                                  
CONECT   59   54   58                                                       
CONECT   60   58                                                            
CONECT   61   57                                                            
CONECT   62   56                                                            
CONECT   63   55                                                            
CONECT   64   51   65   69                                                  
CONECT   65   64   66   72                                                  
CONECT   66   65   67   71                                                  
CONECT   67   66   68   70                                                  
CONECT   68   67   69   73                                                  
CONECT   69   64   68                                                       
CONECT   70   67                                                            
CONECT   71   66                                                            
CONECT   72   54   65                                                       
CONECT   73   68   74                                                       
CONECT   74   73                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  164    0
END
Download

3D PDB for HMDB0038312 (Balanitoside)

COMPND    HMDB0038312
HETATM    1  C1  UNL     1      10.104  -1.789   2.470  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.927  -0.315   2.355  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.634   0.123   1.710  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.439  -0.344   2.471  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.143   0.101   1.841  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.138   1.530   1.794  1.00  0.00           O  
HETATM    7  O2  UNL     1       5.061  -0.267   2.652  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.936  -0.287   1.907  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.231   1.052   1.727  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.493   0.769   0.485  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.740   1.842  -0.188  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.914   2.572   0.816  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.366   1.898   1.126  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.057   1.384   0.125  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.353   0.688   0.324  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.373  -0.619  -0.380  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.672  -1.134  -0.256  1.00  0.00           O  
HETATM   18  C15 UNL     1      -3.741  -2.364   0.343  1.00  0.00           C  
HETATM   19  O4  UNL     1      -4.312  -3.319  -0.459  1.00  0.00           O  
HETATM   20  C16 UNL     1      -5.655  -3.068  -0.804  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.673  -2.382  -2.130  1.00  0.00           C  
HETATM   22  O5  UNL     1      -6.929  -2.124  -2.601  1.00  0.00           O  
HETATM   23  C18 UNL     1      -6.370  -2.321   0.257  1.00  0.00           C  
HETATM   24  O6  UNL     1      -7.729  -2.478   0.225  1.00  0.00           O  
HETATM   25  C19 UNL     1      -8.438  -1.315   0.360  1.00  0.00           C  
HETATM   26  O7  UNL     1      -9.087  -1.269   1.607  1.00  0.00           O  
HETATM   27  C20 UNL     1      -9.986  -2.251   1.853  1.00  0.00           C  
HETATM   28  C21 UNL     1      -9.398  -3.599   2.231  1.00  0.00           C  
HETATM   29  O8  UNL     1     -10.495  -4.463   2.462  1.00  0.00           O  
HETATM   30  C22 UNL     1     -11.046  -2.366   0.812  1.00  0.00           C  
HETATM   31  O9  UNL     1     -12.036  -1.400   1.086  1.00  0.00           O  
HETATM   32  C23 UNL     1     -10.539  -2.183  -0.577  1.00  0.00           C  
HETATM   33  O10 UNL     1     -11.632  -1.868  -1.384  1.00  0.00           O  
HETATM   34  C24 UNL     1      -9.497  -1.075  -0.667  1.00  0.00           C  
HETATM   35  O11 UNL     1     -10.145   0.141  -0.312  1.00  0.00           O  
HETATM   36  C25 UNL     1     -10.150   1.047  -1.369  1.00  0.00           C  
HETATM   37  O12 UNL     1     -11.426   1.322  -1.746  1.00  0.00           O  
HETATM   38  C26 UNL     1     -12.055   2.383  -1.160  1.00  0.00           C  
HETATM   39  C27 UNL     1     -12.401   2.212   0.293  1.00  0.00           C  
HETATM   40  C28 UNL     1     -11.332   3.687  -1.365  1.00  0.00           C  
HETATM   41  O13 UNL     1     -11.881   4.365  -2.460  1.00  0.00           O  
HETATM   42  C29 UNL     1      -9.861   3.547  -1.594  1.00  0.00           C  
HETATM   43  O14 UNL     1      -9.512   3.773  -2.933  1.00  0.00           O  
HETATM   44  C30 UNL     1      -9.301   2.257  -1.072  1.00  0.00           C  
HETATM   45  O15 UNL     1      -9.001   2.344   0.298  1.00  0.00           O  
HETATM   46  C31 UNL     1      -5.827  -2.917   1.591  1.00  0.00           C  
HETATM   47  O16 UNL     1      -5.747  -4.297   1.509  1.00  0.00           O  
HETATM   48  C32 UNL     1      -4.416  -2.373   1.701  1.00  0.00           C  
HETATM   49  O17 UNL     1      -4.448  -1.138   2.292  1.00  0.00           O  
HETATM   50  C33 UNL     1      -1.933  -0.502  -1.801  1.00  0.00           C  
HETATM   51  C34 UNL     1      -1.356   0.810  -2.209  1.00  0.00           C  
HETATM   52  C35 UNL     1      -0.503   1.525  -1.231  1.00  0.00           C  
HETATM   53  C36 UNL     1      -0.579   3.019  -1.634  1.00  0.00           C  
HETATM   54  C37 UNL     1       0.970   1.201  -1.317  1.00  0.00           C  
HETATM   55  C38 UNL     1       1.258  -0.271  -1.447  1.00  0.00           C  
HETATM   56  C39 UNL     1       2.716  -0.607  -1.447  1.00  0.00           C  
HETATM   57  C40 UNL     1       3.544   0.162  -0.433  1.00  0.00           C  
HETATM   58  C41 UNL     1       4.361   1.173  -1.171  1.00  0.00           C  
HETATM   59  C42 UNL     1       4.344  -0.665   0.492  1.00  0.00           C  
HETATM   60  C43 UNL     1       5.820  -0.474   0.514  1.00  0.00           C  
HETATM   61  C44 UNL     1       6.563  -1.743   0.153  1.00  0.00           C  
HETATM   62  C45 UNL     1      11.113   0.290   1.663  1.00  0.00           C  
HETATM   63  O18 UNL     1      11.246  -0.263   0.398  1.00  0.00           O  
HETATM   64  C46 UNL     1      12.327   0.251  -0.287  1.00  0.00           C  
HETATM   65  O19 UNL     1      12.018   0.883  -1.479  1.00  0.00           O  
HETATM   66  C47 UNL     1      13.135   1.675  -1.802  1.00  0.00           C  
HETATM   67  C48 UNL     1      12.784   2.801  -2.733  1.00  0.00           C  
HETATM   68  O20 UNL     1      13.955   3.512  -2.976  1.00  0.00           O  
HETATM   69  C49 UNL     1      14.231   0.785  -2.289  1.00  0.00           C  
HETATM   70  O21 UNL     1      15.442   1.196  -1.709  1.00  0.00           O  
HETATM   71  C50 UNL     1      13.976  -0.645  -1.938  1.00  0.00           C  
HETATM   72  O22 UNL     1      13.305  -1.296  -2.970  1.00  0.00           O  
HETATM   73  C51 UNL     1      13.333  -0.838  -0.602  1.00  0.00           C  
HETATM   74  O23 UNL     1      12.770  -2.101  -0.533  1.00  0.00           O  
HETATM   75  H1  UNL     1       9.388  -2.276   3.175  1.00  0.00           H  
HETATM   76  H2  UNL     1      10.103  -2.298   1.480  1.00  0.00           H  
HETATM   77  H3  UNL     1      11.115  -1.967   2.894  1.00  0.00           H  
HETATM   78  H4  UNL     1       9.982   0.080   3.419  1.00  0.00           H  
HETATM   79  H5  UNL     1       8.613  -0.190   0.675  1.00  0.00           H  
HETATM   80  H6  UNL     1       8.677   1.250   1.713  1.00  0.00           H  
HETATM   81  H7  UNL     1       7.479   0.215   3.474  1.00  0.00           H  
HETATM   82  H8  UNL     1       7.453  -1.401   2.782  1.00  0.00           H  
HETATM   83  H9  UNL     1       6.837   1.860   2.433  1.00  0.00           H  
HETATM   84  H10 UNL     1       3.205  -1.042   2.267  1.00  0.00           H  
HETATM   85  H11 UNL     1       2.590   1.154   2.633  1.00  0.00           H  
HETATM   86  H12 UNL     1       3.886   1.915   1.718  1.00  0.00           H  
HETATM   87  H13 UNL     1       1.812  -0.110   0.729  1.00  0.00           H  
HETATM   88  H14 UNL     1       2.449   2.584  -0.618  1.00  0.00           H  
HETATM   89  H15 UNL     1       0.750   3.659   0.550  1.00  0.00           H  
HETATM   90  H16 UNL     1       1.481   2.646   1.793  1.00  0.00           H  
HETATM   91  H17 UNL     1      -0.736   1.820   2.135  1.00  0.00           H  
HETATM   92  H18 UNL     1      -2.623   0.634   1.399  1.00  0.00           H  
HETATM   93  H19 UNL     1      -3.142   1.326  -0.154  1.00  0.00           H  
HETATM   94  H20 UNL     1      -1.639  -1.312   0.113  1.00  0.00           H  
HETATM   95  H21 UNL     1      -2.682  -2.676   0.551  1.00  0.00           H  
HETATM   96  H22 UNL     1      -6.200  -4.048  -0.934  1.00  0.00           H  
HETATM   97  H23 UNL     1      -5.134  -3.019  -2.877  1.00  0.00           H  
HETATM   98  H24 UNL     1      -5.115  -1.405  -2.039  1.00  0.00           H  
HETATM   99  H25 UNL     1      -7.370  -2.883  -3.052  1.00  0.00           H  
HETATM  100  H26 UNL     1      -6.066  -1.257   0.280  1.00  0.00           H  
HETATM  101  H27 UNL     1      -7.763  -0.423   0.390  1.00  0.00           H  
HETATM  102  H28 UNL     1     -10.534  -1.931   2.803  1.00  0.00           H  
HETATM  103  H29 UNL     1      -8.830  -4.081   1.427  1.00  0.00           H  
HETATM  104  H30 UNL     1      -8.851  -3.537   3.187  1.00  0.00           H  
HETATM  105  H31 UNL     1     -10.660  -5.060   1.707  1.00  0.00           H  
HETATM  106  H32 UNL     1     -11.521  -3.386   0.847  1.00  0.00           H  
HETATM  107  H33 UNL     1     -12.330  -1.494   2.032  1.00  0.00           H  
HETATM  108  H34 UNL     1     -10.089  -3.113  -0.955  1.00  0.00           H  
HETATM  109  H35 UNL     1     -12.219  -1.186  -0.934  1.00  0.00           H  
HETATM  110  H36 UNL     1      -9.156  -1.021  -1.704  1.00  0.00           H  
HETATM  111  H37 UNL     1      -9.646   0.510  -2.224  1.00  0.00           H  
HETATM  112  H38 UNL     1     -13.057   2.471  -1.690  1.00  0.00           H  
HETATM  113  H39 UNL     1     -11.628   2.594   0.994  1.00  0.00           H  
HETATM  114  H40 UNL     1     -13.298   2.869   0.500  1.00  0.00           H  
HETATM  115  H41 UNL     1     -12.730   1.189   0.530  1.00  0.00           H  
HETATM  116  H42 UNL     1     -11.552   4.359  -0.485  1.00  0.00           H  
HETATM  117  H43 UNL     1     -12.010   5.329  -2.286  1.00  0.00           H  
HETATM  118  H44 UNL     1      -9.362   4.378  -1.018  1.00  0.00           H  
HETATM  119  H45 UNL     1     -10.192   4.361  -3.382  1.00  0.00           H  
HETATM  120  H46 UNL     1      -8.283   2.157  -1.557  1.00  0.00           H  
HETATM  121  H47 UNL     1      -8.124   2.756   0.463  1.00  0.00           H  
HETATM  122  H48 UNL     1      -6.483  -2.565   2.389  1.00  0.00           H  
HETATM  123  H49 UNL     1      -6.478  -4.708   2.041  1.00  0.00           H  
HETATM  124  H50 UNL     1      -3.869  -3.073   2.349  1.00  0.00           H  
HETATM  125  H51 UNL     1      -3.925  -1.089   3.129  1.00  0.00           H  
HETATM  126  H52 UNL     1      -1.306  -1.375  -2.087  1.00  0.00           H  
HETATM  127  H53 UNL     1      -2.873  -0.652  -2.423  1.00  0.00           H  
HETATM  128  H54 UNL     1      -2.242   1.476  -2.477  1.00  0.00           H  
HETATM  129  H55 UNL     1      -0.864   0.674  -3.206  1.00  0.00           H  
HETATM  130  H56 UNL     1      -1.180   3.560  -0.867  1.00  0.00           H  
HETATM  131  H57 UNL     1      -1.140   3.149  -2.582  1.00  0.00           H  
HETATM  132  H58 UNL     1       0.407   3.456  -1.806  1.00  0.00           H  
HETATM  133  H59 UNL     1       1.299   1.649  -2.304  1.00  0.00           H  
HETATM  134  H60 UNL     1       0.659  -0.892  -0.751  1.00  0.00           H  
HETATM  135  H61 UNL     1       0.897  -0.601  -2.467  1.00  0.00           H  
HETATM  136  H62 UNL     1       3.169  -0.512  -2.449  1.00  0.00           H  
HETATM  137  H63 UNL     1       2.787  -1.687  -1.127  1.00  0.00           H  
HETATM  138  H64 UNL     1       4.878   1.916  -0.576  1.00  0.00           H  
HETATM  139  H65 UNL     1       3.736   1.747  -1.906  1.00  0.00           H  
HETATM  140  H66 UNL     1       5.031   0.573  -1.858  1.00  0.00           H  
HETATM  141  H67 UNL     1       4.174  -1.770   0.348  1.00  0.00           H  
HETATM  142  H68 UNL     1       6.163   0.301  -0.231  1.00  0.00           H  
HETATM  143  H69 UNL     1       7.216  -1.589  -0.727  1.00  0.00           H  
HETATM  144  H70 UNL     1       5.818  -2.528  -0.113  1.00  0.00           H  
HETATM  145  H71 UNL     1       7.214  -2.079   0.968  1.00  0.00           H  
HETATM  146  H72 UNL     1      12.057   0.147   2.239  1.00  0.00           H  
HETATM  147  H73 UNL     1      10.956   1.393   1.506  1.00  0.00           H  
HETATM  148  H74 UNL     1      12.812   1.019   0.377  1.00  0.00           H  
HETATM  149  H75 UNL     1      13.462   2.126  -0.829  1.00  0.00           H  
HETATM  150  H76 UNL     1      12.070   3.468  -2.238  1.00  0.00           H  
HETATM  151  H77 UNL     1      12.440   2.409  -3.714  1.00  0.00           H  
HETATM  152  H78 UNL     1      14.221   4.040  -2.165  1.00  0.00           H  
HETATM  153  H79 UNL     1      14.349   0.897  -3.400  1.00  0.00           H  
HETATM  154  H80 UNL     1      15.652   2.135  -1.899  1.00  0.00           H  
HETATM  155  H81 UNL     1      14.985  -1.147  -1.887  1.00  0.00           H  
HETATM  156  H82 UNL     1      12.399  -0.953  -3.084  1.00  0.00           H  
HETATM  157  H83 UNL     1      14.158  -0.765   0.167  1.00  0.00           H  
HETATM  158  H84 UNL     1      13.353  -2.746  -1.010  1.00  0.00           H  
CONECT    1    2   75   76   77
CONECT    2    3   62   78
CONECT    3    4   79   80
CONECT    4    5   81   82
CONECT    5    6    7   60
CONECT    6   83
CONECT    7    8
CONECT    8    9   59   84
CONECT    9   10   85   86
CONECT   10   11   57   87
CONECT   11   12   54   88
CONECT   12   13   89   90
CONECT   13   14   14   91
CONECT   14   15   52
CONECT   15   16   92   93
CONECT   16   17   50   94
CONECT   17   18
CONECT   18   19   48   95
CONECT   19   20
CONECT   20   21   23   96
CONECT   21   22   97   98
CONECT   22   99
CONECT   23   24   46  100
CONECT   24   25
CONECT   25   26   34  101
CONECT   26   27
CONECT   27   28   30  102
CONECT   28   29  103  104
CONECT   29  105
CONECT   30   31   32  106
CONECT   31  107
CONECT   32   33   34  108
CONECT   33  109
CONECT   34   35  110
CONECT   35   36
CONECT   36   37   44  111
CONECT   37   38
CONECT   38   39   40  112
CONECT   39  113  114  115
CONECT   40   41   42  116
CONECT   41  117
CONECT   42   43   44  118
CONECT   43  119
CONECT   44   45  120
CONECT   45  121
CONECT   46   47   48  122
CONECT   47  123
CONECT   48   49  124
CONECT   49  125
CONECT   50   51  126  127
CONECT   51   52  128  129
CONECT   52   53   54
CONECT   53  130  131  132
CONECT   54   55  133
CONECT   55   56  134  135
CONECT   56   57  136  137
CONECT   57   58   59
CONECT   58  138  139  140
CONECT   59   60  141
CONECT   60   61  142
CONECT   61  143  144  145
CONECT   62   63  146  147
CONECT   63   64
CONECT   64   65   73  148
CONECT   65   66
CONECT   66   67   69  149
CONECT   67   68  150  151
CONECT   68  152
CONECT   69   70   71  153
CONECT   70  154
CONECT   71   72   73  155
CONECT   72  156
CONECT   73   74  157
CONECT   74  158
END
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SMILES for HMDB0038312 (Balanitoside)

CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0038312 (Balanitoside)

InChI=1S/C51H84O23/c1-20(19-66-45-40(62)37(59)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-47-42(64)39(61)43(31(18-54)71-47)72-48-44(38(60)35(57)30(17-53)70-48)73-46-41(63)36(58)33(55)22(3)67-46/h6,20-22,24-48,52-65H,7-19H2,1-5H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
26-O-beta-D-Glucopyranosyl-3 beta,22,26-trihydroxy-furost-5-ene 3-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-4)-beta-D-glucopyranosideMeSH
Chemical FormulaC51H84O23
Average Molecular Weight1065.1989
Monoisotopic Molecular Weight1064.540338994
IUPAC Name2-({2-[(4,5-dihydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol
Traditional Name2-({2-[(4,5-dihydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol
CAS Registry Number145854-02-0
SMILES
CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C51H84O23/c1-20(19-66-45-40(62)37(59)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-47-42(64)39(61)43(31(18-54)71-47)72-48-44(38(60)35(57)30(17-53)70-48)73-46-41(63)36(58)33(55)22(3)67-46/h6,20-22,24-48,52-65H,7-19H2,1-5H3
InChI KeyYGVBGPSWCYFEAW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative Parents
Substituents
  • Steroidal saponin
  • Diterpene glycoside
  • Furostane-skeleton
  • Oligosaccharide
  • 22-hydroxysteroid
  • Diterpenoid
  • Hydroxysteroid
  • Delta-5-steroid
  • Terpene glycoside
  • Fatty acyl glycoside
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Hemiacetal
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Acetal
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary 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 Solubility1.08 g/LALOGPS
logP-0.66ALOGPS
logP-2.3ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)11.51ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area366.29 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity251.89 m³·mol⁻¹ChemAxon
Polarizability111.27 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]+311.26230932474
DeepCCS[M-H]-309.38830932474
DeepCCS[M-2H]-343.22330932474
DeepCCS[M+Na]+317.11230932474
AllCCS[M+H]+305.332859911
AllCCS[M+H-H2O]+305.932859911
AllCCS[M+NH4]+304.632859911
AllCCS[M+Na]+304.432859911
AllCCS[M-H]-299.732859911
AllCCS[M+Na-2H]-305.832859911
AllCCS[M+HCOO]-312.432859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Balanitoside 10V, Positive-QTOFsplash10-002k-5200190815-7ac9675d6f039019f0ec2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Balanitoside 20V, Positive-QTOFsplash10-002k-1220390603-8f5e7f1a9ca0759ad4c32016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Balanitoside 40V, Positive-QTOFsplash10-000b-2412290402-ad2c1b8ecee64ef5f2922016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Balanitoside 10V, Negative-QTOFsplash10-03dj-9500030332-901ddeda2dfca653d41e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Balanitoside 20V, Negative-QTOFsplash10-03dm-5900040211-ecae6d51d515d53071872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Balanitoside 40V, Negative-QTOFsplash10-01ox-5900071200-45d61e19f1360b5bb0a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Balanitoside 10V, Negative-QTOFsplash10-03di-9100000002-b2164874f7fe2cc877962021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Balanitoside 20V, Negative-QTOFsplash10-08fu-9100000013-8a79ad9e1081658127cb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Balanitoside 40V, Negative-QTOFsplash10-052f-9200010002-5ce8bc4b67f2348871fe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Balanitoside 10V, Positive-QTOFsplash10-016s-9101000011-2cfd0679d28db6622ee52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Balanitoside 20V, Positive-QTOFsplash10-00mk-6906040301-5121a555c241bac154052021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Balanitoside 40V, Positive-QTOFsplash10-052b-8900213105-d86196f9dc8e71275acc2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H 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 IDFDB017644
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752332
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1867241
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.