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Showing metabocard for Celanide (HMDB0249790)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 06:39:16 UTC
Update Date2021-09-26 23:00:51 UTC
HMDB IDHMDB0249790
Secondary Accession NumbersNone
Metabolite Identification
Common NameCelanide
Description6-({6-[(6-{[11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl acetate belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Based on a literature review very few articles have been published on 6-({6-[(6-{[11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Celanide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Celanide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249790 (Celanide)

  Mrv1533004201502542D          

 69 77  0  0  0  0            999 V2000
    9.4481    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2920    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    4.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5087    4.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48 69  1  0  0  0  0
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M  END
Download

3D MOL for HMDB0249790 (Celanide)

HMDB0249790
     RDKit          3D
Celanide
145153  0  0  0  0  0  0  0  0999 V2000
   -8.6628   -3.1914    3.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1346   -1.8394    3.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6128   -1.0123    4.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0354   -1.4919    2.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4346   -0.2539    1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1909    0.3209    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4937   -0.9091    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7199   -0.6085   -0.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826   -0.8246   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965   -1.9417   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390   -1.5877   -2.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321   -2.0356   -0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238   -0.7316   -1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5254   -0.3906   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2356   -0.3872   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4663   -0.7280   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088   -2.0119   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3865   -2.4549   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2192    0.6741   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.4177    2.6532   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8272    3.6472    1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.5981    2.1367   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5439    1.5114   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1042    1.1389   -1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3938    1.6658   -3.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6333    0.8744   -1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8759    1.8572   -2.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4647   -3.8252    3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
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Download

3D SDF for HMDB0249790 (Celanide)

  Mrv1533004201502542D          

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M  END
> <DATABASE_ID>
HMDB0249790

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(CC(O)C1OC1CC(O)C(OC2CC(OC(C)=O)C(OC3OC(CO)C(O)C(O)C3O)C(C)O2)C(C)O1)OC1CCC2(C)C(CCC3C2CC(O)C2(C)C(CCC32O)C2=CC(=O)OC2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3

> <INCHI_KEY>
JAYAGJDXJIDEKI-UHFFFAOYSA-N

> <FORMULA>
C49H76O20

> <MOLECULAR_WEIGHT>
985.127

> <EXACT_MASS>
984.492994847

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
106.24385803076748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({6-[(6-{[11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl acetate

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
1.036970436666668

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.189176378393901

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.151112486016186

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565227408

> <JCHEM_POLAR_SURFACE_AREA>
288.28

> <JCHEM_REFRACTIVITY>
234.7976000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lanatoside-C

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0249790 (Celanide)

HMDB0249790
     RDKit          3D
Celanide
145153  0  0  0  0  0  0  0  0999 V2000
   -8.6628   -3.1914    3.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1346   -1.8394    3.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6128   -1.0123    4.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0354   -1.4919    2.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4346   -0.2539    1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1909    0.3209    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4937   -0.9091    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7199   -0.6085   -0.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826   -0.8246   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965   -1.9417   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390   -1.5877   -2.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321   -2.0356   -0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238   -0.7316   -1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800   -0.3472   -0.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -0.3906   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264    0.9801   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706    1.7043   -1.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    0.7544   -0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -0.3872   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.8933   -1.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663   -0.7280   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088   -2.0119   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316   -1.9774   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3968   -0.7455   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827   -0.9727    1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5801    0.4368   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2431    1.6383   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6544    1.6732   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3484    0.5409   -1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869   -0.8046   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156   -1.6562    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9591   -1.1287    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652   -1.1239    2.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4605    0.2037    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2881    1.2450    1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9372    0.2309   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8558    0.7270    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6052    1.8166    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3602    1.8708    2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1597    2.8098    2.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0223    0.7544    2.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1389   -0.0102    2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9887    1.1666   -1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5565    1.7413   -1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8135    0.5281   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2188   -0.4974   -2.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864    0.0992   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678   -1.4486    0.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   -1.1881    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477   -0.5545    1.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761    0.1813   -1.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5324    0.3980   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    0.8888    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4468   -1.8933    0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5827   -1.3420   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3865   -2.4549   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3986   -0.5548    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8398    0.5900   -0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2192    0.6741   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6280    1.6920    0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4177    2.6532   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8272    3.6472    1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5403    3.0288    2.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5981    2.1367   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5439    1.5114   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1042    1.1389   -1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3938    1.6658   -3.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6333    0.8744   -1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8759    1.8572   -2.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4519   -3.6627    4.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4647   -3.8252    3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7208   -3.1539    4.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8414    0.4239    2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5456    0.8677    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5079    0.9271    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8501   -1.2798    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195   -1.1677    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2571   -2.9077   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935   -1.5906   -3.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -2.8720   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170   -2.1815    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949   -1.0252   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117   -0.8073   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    1.5471    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115    2.6233   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5487    0.6320   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975    1.6988   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720   -0.0052    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246   -0.1961    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779   -2.2894    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011   -2.8037   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.9094   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7589   -2.0661   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4465   -0.4551    1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651   -2.0135    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2250   -0.5277    1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    0.7863    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3184    1.6541   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7232    2.5779   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1295    2.6262   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4908    1.5252    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1164    0.7613   -2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6284   -1.3330   -1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9847   -2.6148   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1135   -2.1014    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8325   -1.8373    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4755   -2.0054    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2680    1.5924    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7548    2.1629    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7953    0.7788    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2616   -0.7995   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6799    2.5799    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7006   -0.9574    1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4741    2.6236   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6263   -1.2550   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015   -0.4007   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.0772   -1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13 82  1  0
 15 83  1  0
 16 84  1  0
 17 85  1  0
 18 86  1  0
 18 87  1  0
 19 88  1  0
 21 89  1  0
 22 90  1  0
 22 91  1  0
 23 92  1  0
 23 93  1  0
 25 94  1  0
 25 95  1  0
 25 96  1  0
 26 97  1  0
 27 98  1  0
 27 99  1  0
 28100  1  0
 28101  1  0
 29102  1  0
 30103  1  0
 31104  1  0
 31105  1  0
 32106  1  0
 33107  1  0
 35108  1  0
 35109  1  0
 35110  1  0
 36111  1  0
 38112  1  0
 42113  1  0
 42114  1  0
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 43116  1  0
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 44118  1  0
 46119  1  0
 47120  1  0
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 50123  1  0
 50124  1  0
 50125  1  0
 52126  1  0
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 61136  1  0
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 63139  1  0
 64140  1  0
 65141  1  0
 66142  1  0
 67143  1  0
 68144  1  0
 69145  1  0
M  END
Download

PDB for HMDB0249790 (Celanide)

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      17.636   4.751   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.597   3.032   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.089   3.938   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.619   6.564   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.658   8.283   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.142   8.012   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.150   9.189   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.634   8.918   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.673  10.638   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.680  11.815   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.203  13.263   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.211  14.441   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.734  15.889   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.741  17.066   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.225  16.795   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.702  15.347   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.232  17.973   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.250  16.160   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.773  17.609   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      15.289  17.880   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.282  16.702   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.798  16.973   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.790  15.796   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      20.306  16.067   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      18.321  18.422   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      19.837  18.693   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.328  19.599   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.851  21.047   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      15.812  19.328   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.819  20.505   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.242  14.983   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.758  15.254   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.719  13.534   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.189  10.909   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.712  12.357   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      15.181   9.731   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.932  -2.940   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.131  -3.824   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       1.081  -5.363   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -0.084  -2.878   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   42                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   41                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   39                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   38                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25   35                                                  
CONECT   35   34                                                            
CONECT   36   23   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   16                                                       
CONECT   39   14   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   10                                                       
CONECT   42    4   43                                                       
CONECT   43   42   44   69                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48   52                                             
CONECT   47   46                                                            
CONECT   48   46   49   69                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   61                                                  
CONECT   52   51   46   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58   61                                             
CONECT   57   56                                                            
CONECT   58   56   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   51   56   62                                             
CONECT   62   61                                                            
CONECT   63   58   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   63                                                       
CONECT   69   48   43                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  154    0
END
Download

3D PDB for HMDB0249790 (Celanide)

COMPND    HMDB0253966
HETATM    1  C1  UNL     1      11.099  -4.230  -0.324  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.014  -3.536  -1.061  1.00  0.00           C  
HETATM    3  O1  UNL     1       9.679  -3.987  -2.185  1.00  0.00           O  
HETATM    4  O2  UNL     1       9.363  -2.419  -0.562  1.00  0.00           O  
HETATM    5  C3  UNL     1       8.348  -1.835  -1.340  1.00  0.00           C  
HETATM    6  C4  UNL     1       7.015  -1.854  -0.627  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.692  -0.611   0.121  1.00  0.00           C  
HETATM    8  O3  UNL     1       5.346  -0.663   0.508  1.00  0.00           O  
HETATM    9  C6  UNL     1       5.165  -0.606   1.878  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.453  -1.825   2.381  1.00  0.00           C  
HETATM   11  O4  UNL     1       5.026  -2.982   1.875  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.991  -1.811   2.074  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.589  -0.525   1.377  1.00  0.00           C  
HETATM   14  O5  UNL     1       1.214  -0.441   1.222  1.00  0.00           O  
HETATM   15  C10 UNL     1       0.911  -0.451  -0.127  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.011  -1.632  -0.385  1.00  0.00           C  
HETATM   17  O6  UNL     1      -0.651  -2.076   0.749  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.066  -1.156  -1.377  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.870  -0.010  -0.803  1.00  0.00           C  
HETATM   20  O7  UNL     1      -2.885  -0.555  -0.029  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.151  -0.184  -0.478  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.813   0.572   0.613  1.00  0.00           C  
HETATM   23  C16 UNL     1      -6.291   0.686   0.557  1.00  0.00           C  
HETATM   24  C17 UNL     1      -6.902  -0.655   0.354  1.00  0.00           C  
HETATM   25  C18 UNL     1      -6.455  -1.548   1.521  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.376  -1.261  -0.899  1.00  0.00           C  
HETATM   27  C20 UNL     1      -6.724  -0.428  -2.111  1.00  0.00           C  
HETATM   28  C21 UNL     1      -8.101   0.138  -2.063  1.00  0.00           C  
HETATM   29  C22 UNL     1      -9.010  -0.521  -1.043  1.00  0.00           C  
HETATM   30  C23 UNL     1      -8.408  -0.629   0.324  1.00  0.00           C  
HETATM   31  C24 UNL     1      -8.883   0.468   1.247  1.00  0.00           C  
HETATM   32  C25 UNL     1     -10.412   0.421   1.443  1.00  0.00           C  
HETATM   33  O8  UNL     1     -10.679  -0.440   2.534  1.00  0.00           O  
HETATM   34  C26 UNL     1     -11.147  -0.025   0.232  1.00  0.00           C  
HETATM   35  C27 UNL     1     -11.374  -1.554   0.275  1.00  0.00           C  
HETATM   36  C28 UNL     1     -12.437   0.581  -0.107  1.00  0.00           C  
HETATM   37  C29 UNL     1     -13.037   1.580   0.772  1.00  0.00           C  
HETATM   38  C30 UNL     1     -13.378   2.810   0.351  1.00  0.00           C  
HETATM   39  C31 UNL     1     -13.944   3.540   1.471  1.00  0.00           C  
HETATM   40  O9  UNL     1     -14.385   4.743   1.465  1.00  0.00           O  
HETATM   41  O10 UNL     1     -13.929   2.717   2.548  1.00  0.00           O  
HETATM   42  C32 UNL     1     -13.445   1.457   2.176  1.00  0.00           C  
HETATM   43  C33 UNL     1     -12.314   1.069  -1.549  1.00  0.00           C  
HETATM   44  C34 UNL     1     -11.207   0.134  -2.116  1.00  0.00           C  
HETATM   45  C35 UNL     1     -10.240   0.300  -0.955  1.00  0.00           C  
HETATM   46  O11 UNL     1      -9.886   1.648  -0.849  1.00  0.00           O  
HETATM   47  C36 UNL     1      -4.877  -1.427  -0.906  1.00  0.00           C  
HETATM   48  O12 UNL     1      -1.071   0.829   0.001  1.00  0.00           O  
HETATM   49  C37 UNL     1       0.196   0.820  -0.551  1.00  0.00           C  
HETATM   50  C38 UNL     1       1.031   1.994  -0.103  1.00  0.00           C  
HETATM   51  O13 UNL     1       3.063   0.593   2.010  1.00  0.00           O  
HETATM   52  C39 UNL     1       4.396   0.642   2.284  1.00  0.00           C  
HETATM   53  C40 UNL     1       4.709   1.023   3.717  1.00  0.00           C  
HETATM   54  O14 UNL     1       6.821   0.566  -0.613  1.00  0.00           O  
HETATM   55  C41 UNL     1       7.339   0.304  -1.855  1.00  0.00           C  
HETATM   56  C42 UNL     1       7.450   1.531  -2.716  1.00  0.00           C  
HETATM   57  C43 UNL     1       8.671  -0.387  -1.663  1.00  0.00           C  
HETATM   58  O15 UNL     1       9.395   0.110  -0.594  1.00  0.00           O  
HETATM   59  C44 UNL     1      10.666   0.506  -0.897  1.00  0.00           C  
HETATM   60  O16 UNL     1      10.711   1.908  -0.711  1.00  0.00           O  
HETATM   61  C45 UNL     1      11.834   2.465  -1.261  1.00  0.00           C  
HETATM   62  C46 UNL     1      12.325   3.631  -0.407  1.00  0.00           C  
HETATM   63  O17 UNL     1      12.645   3.251   0.874  1.00  0.00           O  
HETATM   64  C47 UNL     1      12.926   1.491  -1.558  1.00  0.00           C  
HETATM   65  O18 UNL     1      14.137   2.216  -1.576  1.00  0.00           O  
HETATM   66  C48 UNL     1      13.067   0.418  -0.506  1.00  0.00           C  
HETATM   67  O19 UNL     1      13.811   0.838   0.587  1.00  0.00           O  
HETATM   68  C49 UNL     1      11.727  -0.066   0.010  1.00  0.00           C  
HETATM   69  O20 UNL     1      11.469   0.409   1.298  1.00  0.00           O  
HETATM   70  H1  UNL     1      11.951  -4.461  -0.989  1.00  0.00           H  
HETATM   71  H2  UNL     1      11.428  -3.643   0.546  1.00  0.00           H  
HETATM   72  H3  UNL     1      10.688  -5.219   0.014  1.00  0.00           H  
HETATM   73  H4  UNL     1       8.212  -2.397  -2.309  1.00  0.00           H  
HETATM   74  H5  UNL     1       6.188  -2.192  -1.300  1.00  0.00           H  
HETATM   75  H6  UNL     1       7.106  -2.679   0.133  1.00  0.00           H  
HETATM   76  H7  UNL     1       7.302  -0.551   1.037  1.00  0.00           H  
HETATM   77  H8  UNL     1       6.134  -0.539   2.428  1.00  0.00           H  
HETATM   78  H9  UNL     1       4.560  -1.884   3.496  1.00  0.00           H  
HETATM   79  H10 UNL     1       4.684  -3.772   2.397  1.00  0.00           H  
HETATM   80  H11 UNL     1       2.353  -1.976   2.976  1.00  0.00           H  
HETATM   81  H12 UNL     1       2.760  -2.650   1.390  1.00  0.00           H  
HETATM   82  H13 UNL     1       3.044  -0.573   0.369  1.00  0.00           H  
HETATM   83  H14 UNL     1       1.821  -0.523  -0.780  1.00  0.00           H  
HETATM   84  H15 UNL     1       0.558  -2.438  -0.903  1.00  0.00           H  
HETATM   85  H16 UNL     1      -0.672  -1.342   1.417  1.00  0.00           H  
HETATM   86  H17 UNL     1      -0.620  -0.934  -2.353  1.00  0.00           H  
HETATM   87  H18 UNL     1      -1.766  -2.034  -1.503  1.00  0.00           H  
HETATM   88  H19 UNL     1      -2.219   0.606  -1.631  1.00  0.00           H  
HETATM   89  H20 UNL     1      -3.982   0.478  -1.376  1.00  0.00           H  
HETATM   90  H21 UNL     1      -4.411   1.632   0.552  1.00  0.00           H  
HETATM   91  H22 UNL     1      -4.421   0.215   1.597  1.00  0.00           H  
HETATM   92  H23 UNL     1      -6.620   1.060   1.569  1.00  0.00           H  
HETATM   93  H24 UNL     1      -6.584   1.434  -0.201  1.00  0.00           H  
HETATM   94  H25 UNL     1      -7.369  -1.913   2.080  1.00  0.00           H  
HETATM   95  H26 UNL     1      -5.919  -2.449   1.160  1.00  0.00           H  
HETATM   96  H27 UNL     1      -5.869  -1.012   2.270  1.00  0.00           H  
HETATM   97  H28 UNL     1      -6.817  -2.265  -1.065  1.00  0.00           H  
HETATM   98  H29 UNL     1      -6.494  -1.002  -3.034  1.00  0.00           H  
HETATM   99  H30 UNL     1      -6.014   0.451  -2.119  1.00  0.00           H  
HETATM  100  H31 UNL     1      -8.161   1.230  -1.986  1.00  0.00           H  
HETATM  101  H32 UNL     1      -8.574  -0.105  -3.060  1.00  0.00           H  
HETATM  102  H33 UNL     1      -9.190  -1.547  -1.431  1.00  0.00           H  
HETATM  103  H34 UNL     1      -8.742  -1.598   0.786  1.00  0.00           H  
HETATM  104  H35 UNL     1      -8.524   1.466   0.972  1.00  0.00           H  
HETATM  105  H36 UNL     1      -8.459   0.231   2.255  1.00  0.00           H  
HETATM  106  H37 UNL     1     -10.679   1.456   1.687  1.00  0.00           H  
HETATM  107  H38 UNL     1      -9.967  -0.372   3.223  1.00  0.00           H  
HETATM  108  H39 UNL     1     -11.050  -1.982   1.244  1.00  0.00           H  
HETATM  109  H40 UNL     1     -10.955  -2.056  -0.615  1.00  0.00           H  
HETATM  110  H41 UNL     1     -12.475  -1.788   0.233  1.00  0.00           H  
HETATM  111  H42 UNL     1     -13.234  -0.244  -0.197  1.00  0.00           H  
HETATM  112  H43 UNL     1     -13.257   3.186  -0.644  1.00  0.00           H  
HETATM  113  H44 UNL     1     -12.617   1.254   2.902  1.00  0.00           H  
HETATM  114  H45 UNL     1     -14.243   0.665   2.300  1.00  0.00           H  
HETATM  115  H46 UNL     1     -12.013   2.100  -1.659  1.00  0.00           H  
HETATM  116  H47 UNL     1     -13.207   0.865  -2.152  1.00  0.00           H  
HETATM  117  H48 UNL     1     -10.783   0.593  -3.004  1.00  0.00           H  
HETATM  118  H49 UNL     1     -11.539  -0.896  -2.179  1.00  0.00           H  
HETATM  119  H50 UNL     1      -9.977   2.115  -1.719  1.00  0.00           H  
HETATM  120  H51 UNL     1      -4.565  -2.335  -0.353  1.00  0.00           H  
HETATM  121  H52 UNL     1      -4.592  -1.607  -1.977  1.00  0.00           H  
HETATM  122  H53 UNL     1       0.186   0.819  -1.656  1.00  0.00           H  
HETATM  123  H54 UNL     1       2.081   1.810  -0.423  1.00  0.00           H  
HETATM  124  H55 UNL     1       0.986   2.121   1.003  1.00  0.00           H  
HETATM  125  H56 UNL     1       0.677   2.892  -0.643  1.00  0.00           H  
HETATM  126  H57 UNL     1       4.833   1.466   1.646  1.00  0.00           H  
HETATM  127  H58 UNL     1       5.145   2.045   3.797  1.00  0.00           H  
HETATM  128  H59 UNL     1       5.492   0.327   4.086  1.00  0.00           H  
HETATM  129  H60 UNL     1       3.814   1.016   4.368  1.00  0.00           H  
HETATM  130  H61 UNL     1       6.650  -0.404  -2.367  1.00  0.00           H  
HETATM  131  H62 UNL     1       7.628   2.460  -2.098  1.00  0.00           H  
HETATM  132  H63 UNL     1       6.513   1.744  -3.272  1.00  0.00           H  
HETATM  133  H64 UNL     1       8.251   1.439  -3.490  1.00  0.00           H  
HETATM  134  H65 UNL     1       9.226  -0.390  -2.608  1.00  0.00           H  
HETATM  135  H66 UNL     1      10.928   0.364  -1.979  1.00  0.00           H  
HETATM  136  H67 UNL     1      11.524   2.936  -2.235  1.00  0.00           H  
HETATM  137  H68 UNL     1      11.482   4.356  -0.353  1.00  0.00           H  
HETATM  138  H69 UNL     1      13.162   4.155  -0.887  1.00  0.00           H  
HETATM  139  H70 UNL     1      12.087   3.696   1.541  1.00  0.00           H  
HETATM  140  H71 UNL     1      12.790   1.029  -2.548  1.00  0.00           H  
HETATM  141  H72 UNL     1      14.098   2.942  -2.251  1.00  0.00           H  
HETATM  142  H73 UNL     1      13.649  -0.414  -0.978  1.00  0.00           H  
HETATM  143  H74 UNL     1      14.748   0.523   0.541  1.00  0.00           H  
HETATM  144  H75 UNL     1      11.756  -1.169   0.000  1.00  0.00           H  
HETATM  145  H76 UNL     1      12.148   0.100   1.954  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   57   73
CONECT    6    7   74   75
CONECT    7    8   54   76
CONECT    8    9
CONECT    9   10   52   77
CONECT   10   11   12   78
CONECT   11   79
CONECT   12   13   80   81
CONECT   13   14   51   82
CONECT   14   15
CONECT   15   16   49   83
CONECT   16   17   18   84
CONECT   17   85
CONECT   18   19   86   87
CONECT   19   20   48   88
CONECT   20   21
CONECT   21   22   47   89
CONECT   22   23   90   91
CONECT   23   24   92   93
CONECT   24   25   26   30
CONECT   25   94   95   96
CONECT   26   27   47   97
CONECT   27   28   98   99
CONECT   28   29  100  101
CONECT   29   30   45  102
CONECT   30   31  103
CONECT   31   32  104  105
CONECT   32   33   34  106
CONECT   33  107
CONECT   34   35   36   45
CONECT   35  108  109  110
CONECT   36   37   43  111
CONECT   37   38   38   42
CONECT   38   39  112
CONECT   39   40   40   41
CONECT   41   42
CONECT   42  113  114
CONECT   43   44  115  116
CONECT   44   45  117  118
CONECT   45   46
CONECT   46  119
CONECT   47  120  121
CONECT   48   49
CONECT   49   50  122
CONECT   50  123  124  125
CONECT   51   52
CONECT   52   53  126
CONECT   53  127  128  129
CONECT   54   55
CONECT   55   56   57  130
CONECT   56  131  132  133
CONECT   57   58  134
CONECT   58   59
CONECT   59   60   68  135
CONECT   60   61
CONECT   61   62   64  136
CONECT   62   63  137  138
CONECT   63  139
CONECT   64   65   66  140
CONECT   65  141
CONECT   66   67   68  142
CONECT   67  143
CONECT   68   69  144
CONECT   69  145
END
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SMILES for HMDB0249790 (Celanide)

CC1OC(CC(O)C1OC1CC(O)C(OC2CC(OC(C)=O)C(OC3OC(CO)C(O)C(O)C3O)C(C)O2)C(C)O1)OC1CCC2(C)C(CCC3C2CC(O)C2(C)C(CCC32O)C2=CC(=O)OC2)C1
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INCHI for HMDB0249790 (Celanide)

InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-({6-[(6-{[11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl acetic acidGenerator
CeglunatMeSH
LanocideMeSH
IsolanidMeSH
CedilanidMeSH
Lanatigen CMeSH
AllocorMeSH
CelanideMeSH
Chemical FormulaC49H76O20
Average Molecular Weight985.127
Monoisotopic Molecular Weight984.492994847
IUPAC Name6-({6-[(6-{[11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl acetate
Traditional Namelanatoside-C
CAS Registry NumberNot Available
SMILES
CC1OC(CC(O)C1OC1CC(O)C(OC2CC(OC(C)=O)C(OC3OC(CO)C(O)C(O)C3O)C(C)O2)C(C)O1)OC1CCC2(C)C(CCC3C2CC(O)C2(C)C(CCC32O)C2=CC(=O)OC2)C1
InChI Identifier
InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3
InChI KeyJAYAGJDXJIDEKI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid lactones
Direct ParentCardenolide glycosides and derivatives
Alternative Parents
Substituents
  • Cardanolide-glycoside
  • Steroidal glycoside
  • Oligosaccharide
  • 12-hydroxysteroid
  • 14-hydroxysteroid
  • Hydroxysteroid
  • Glycosyl compound
  • O-glycosyl compound
  • 2-furanone
  • Dicarboxylic acid or derivatives
  • Oxane
  • Cyclic alcohol
  • Dihydrofuran
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tertiary alcohol
  • Lactone
  • Carboxylic acid ester
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Polyol
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3742
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3879
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]