Showing metabocard for 4-O-(beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl)-(2S,4S)-4-hydroxyproline (MMDBc0055526)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:57:59 UTC
Update Date2022-08-12 20:09:24 UTC
Metabolite IDMMDBc0055526
Metabolite Identification
Common Name4-O-(beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl)-(2S,4S)-4-hydroxyproline
DescriptionAra3-Hyp belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Ara3-Hyp.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005634c2b101c8>


  Mrv1652306172221582D          

 50 53  0  0  1  0            999 V2000
    2.2398    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385   12.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130    7.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   10.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723    5.8404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9848    4.5709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3385   11.7212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5925    7.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5989   10.4134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0059   11.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1800    8.0699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7919   10.5849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7510   10.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3730    7.8984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3794    9.8705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4697    3.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   10.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2868    7.0779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9315    9.2574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1598    4.5709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529   12.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485    6.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966   10.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   11.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156    8.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564   11.3386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    9.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    3.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    3.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723    6.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   11.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405    6.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851    9.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    9.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599    8.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372    6.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    3.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   12.0958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418    8.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   11.2103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   10.6529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608    8.7110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   10.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764    9.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028    7.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    9.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109   11.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3300    6.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030   10.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  6  0  0  0
  9  4  1  6  0  0  0
 10  5  1  6  0  0  0
 11  8  1  0  0  0  0
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 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
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 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
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 29 17  2  0  0  0  0
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  6 31  1  1  0  0  0
 19 31  1  6  0  0  0
 32  8  1  0  0  0  0
 32 18  1  0  0  0  0
 33  9  1  0  0  0  0
 33 19  1  0  0  0  0
 34 10  1  0  0  0  0
 34 20  1  0  0  0  0
 16 35  1  6  0  0  0
 18 35  1  1  0  0  0
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 20 36  1  1  0  0  0
  6 37  1  6  0  0  0
  7 38  1  6  0  0  0
  8 39  1  1  0  0  0
  9 40  1  1  0  0  0
 10 41  1  1  0  0  0
 11 42  1  6  0  0  0
 12 43  1  6  0  0  0
 13 44  1  6  0  0  0
 14 45  1  1  0  0  0
 15 46  1  1  0  0  0
 16 47  1  1  0  0  0
 18 48  1  1  0  0  0
 19 49  1  1  0  0  0
 20 50  1  1  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00005634c2b101c8>

Download
3D SDF for #<Metabolite:0x00005634c2b101c8>

  Mrv1652306172221582D          

 50 53  0  0  1  0            999 V2000
    2.2398    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385   12.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130    7.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   10.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723    5.8404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9848    4.5709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3385   11.7212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5925    7.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5989   10.4134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0059   11.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1800    8.0699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7919   10.5849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7510   10.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3730    7.8984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3794    9.8705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4697    3.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   10.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2868    7.0779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9315    9.2574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1598    4.5709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529   12.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485    6.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966   10.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   11.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156    8.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564   11.3386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    9.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    3.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    3.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723    6.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   11.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405    6.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851    9.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    9.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599    8.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372    6.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    3.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   12.0958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418    8.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   11.2103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   10.6529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608    8.7110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   10.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764    9.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028    7.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    9.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109   11.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3300    6.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030   10.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  6  0  0  0
  9  4  1  6  0  0  0
 10  5  1  6  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
  7 17  1  1  0  0  0
 18 14  1  0  0  0  0
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 20 16  1  0  0  0  0
 21  2  1  0  0  0  0
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 23  4  1  0  0  0  0
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 11 25  1  1  0  0  0
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 13 27  1  1  0  0  0
 14 28  1  6  0  0  0
 29 17  2  0  0  0  0
 30 17  1  0  0  0  0
  6 31  1  1  0  0  0
 19 31  1  6  0  0  0
 32  8  1  0  0  0  0
 32 18  1  0  0  0  0
 33  9  1  0  0  0  0
 33 19  1  0  0  0  0
 34 10  1  0  0  0  0
 34 20  1  0  0  0  0
 16 35  1  6  0  0  0
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 15 36  1  6  0  0  0
 20 36  1  1  0  0  0
  6 37  1  6  0  0  0
  7 38  1  6  0  0  0
  8 39  1  1  0  0  0
  9 40  1  1  0  0  0
 10 41  1  1  0  0  0
 11 42  1  6  0  0  0
 12 43  1  6  0  0  0
 13 44  1  6  0  0  0
 14 45  1  1  0  0  0
 15 46  1  1  0  0  0
 16 47  1  1  0  0  0
 18 48  1  1  0  0  0
 19 49  1  1  0  0  0
 20 50  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0055526

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(CN[C@@]([H])(C1)C(O)=O)O[C@@]1([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]1([H])O[C@@]1([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]1([H])O[C@@]1([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C20H33NO15/c22-3-8-11(25)14(28)18(32-8)35-16-13(27)10(5-24)34-20(16)36-15-12(26)9(4-23)33-19(15)31-6-1-7(17(29)30)21-2-6/h6-16,18-28H,1-5H2,(H,29,30)/t6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16+,18+,19-,20+/m0/s1

> <INCHI_KEY>
FLSWFDOLGDBPBF-MKAUJSBJSA-N

> <FORMULA>
C20H33NO15

> <MOLECULAR_WEIGHT>
527.476

> <EXACT_MASS>
527.185019367

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.09590750309596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-4-{[(2S,3R,4S,5S)-3-{[(2R,3R,4S,5S)-3-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}pyrrolidine-2-carboxylic acid

> <JCHEM_LOGP>
-7.137833863283289

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.135707653651085

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1520225009109852

> <JCHEM_PKA_STRONGEST_BASIC>
10.513084241507949

> <JCHEM_POLAR_SURFACE_AREA>
246.3199999999999

> <JCHEM_REFRACTIVITY>
108.73459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-4-{[(2S,3R,4S,5S)-3-{[(2R,3R,4S,5S)-3-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005634c2b101c8>
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PDB for #<Metabolite:0x00005634c2b101c8>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       4.181   9.997   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.689   9.997   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.632  23.420   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.238  13.569   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.996  20.469   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.935  10.902   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.705   8.532   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.632  21.880   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.706  13.730   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.851  19.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.878  20.974   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.936  15.064   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.345  19.759   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.402  19.510   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.430  14.744   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.575  18.425   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.610   7.286   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.138  19.510   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.269  13.212   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.605  17.280   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.165   8.532   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -1.965  24.190   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.864  12.162   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.460  19.993   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.342  21.450   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.562  16.471   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.719  21.165   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.307  18.264   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.142   7.447   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.984   5.880   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.935  12.442   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.614  20.974   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.676  12.586   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.012  17.907   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.043  18.264   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.285  15.774   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0       1.563  11.601   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.006   7.160   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.004  22.579   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.545  15.022   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.453  20.926   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.967  19.885   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.967  16.261   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.807  19.839   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.703  18.138   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.992  14.192   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.023  16.987   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.767  20.756   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.349  11.674   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.926  18.787   0.000  0.00  0.00           H+0
CONECT    1    6    7                                                       
CONECT    2    6   21                                                       
CONECT    3    8   22                                                       
CONECT    4    9   23                                                       
CONECT    5   10   24                                                       
CONECT    6    1    2   31   37                                             
CONECT    7    1   17   21   38                                             
CONECT    8    3   11   32   39                                             
CONECT    9    4   12   33   40                                             
CONECT   10    5   13   34   41                                             
CONECT   11    8   14   25   42                                             
CONECT   12    9   15   26   43                                             
CONECT   13   10   16   27   44                                             
CONECT   14   11   18   28   45                                             
CONECT   15   12   19   36   46                                             
CONECT   16   13   20   35   47                                             
CONECT   17    7   29   30                                                  
CONECT   18   14   32   35   48                                             
CONECT   19   15   31   33   49                                             
CONECT   20   16   34   36   50                                             
CONECT   21    2    7                                                       
CONECT   22    3                                                            
CONECT   23    4                                                            
CONECT   24    5                                                            
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   17                                                            
CONECT   30   17                                                            
CONECT   31    6   19                                                       
CONECT   32    8   18                                                       
CONECT   33    9   19                                                       
CONECT   34   10   20                                                       
CONECT   35   16   18                                                       
CONECT   36   15   20                                                       
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

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3D PDB for #<Metabolite:0x00005634c2b101c8>
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SMILES for #<Metabolite:0x00005634c2b101c8>
[H][C@]1(CN[C@@]([H])(C1)C(O)=O)O[C@@]1([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]1([H])O[C@@]1([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]1([H])O[C@@]1([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]1([H])O
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INCHI for #<Metabolite:0x00005634c2b101c8>
InChI=1S/C20H33NO15/c22-3-8-11(25)14(28)18(32-8)35-16-13(27)10(5-24)34-20(16)36-15-12(26)9(4-23)33-19(15)31-6-1-7(17(29)30)21-2-6/h6-16,18-28H,1-5H2,(H,29,30)/t6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16+,18+,19-,20+/m0/s1
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Synonyms
ValueSource
4-O-(beta-L-Arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl)-(2S,4S)-4-hydroxyprolineChEBI
4-O-(b-L-Arabinofuranosyl-(1->2)-b-L-arabinofuranosyl-(1->2)-b-L-arabinofuranosyl)-(2S,4S)-4-hydroxyprolineGenerator
4-O-(Β-L-arabinofuranosyl-(1->2)-β-L-arabinofuranosyl-(1->2)-β-L-arabinofuranosyl)-(2S,4S)-4-hydroxyprolineGenerator
Molecular FormulaC20H33NO15
Average Mass527.476
Monoisotopic Mass527.185019367
IUPAC Name(2S,4S)-4-{[(2S,3R,4S,5S)-3-{[(2R,3R,4S,5S)-3-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}pyrrolidine-2-carboxylic acid
Traditional Name(2S,4S)-4-{[(2S,3R,4S,5S)-3-{[(2R,3R,4S,5S)-3-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}pyrrolidine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@]1(CN[C@@]([H])(C1)C(O)=O)O[C@@]1([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]1([H])O[C@@]1([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]1([H])O[C@@]1([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]1([H])O
InChI Identifier
InChI=1S/C20H33NO15/c22-3-8-11(25)14(28)18(32-8)35-16-13(27)10(5-24)34-20(16)36-15-12(26)9(4-23)33-19(15)31-6-1-7(17(29)30)21-2-6/h6-16,18-28H,1-5H2,(H,29,30)/t6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16+,18+,19-,20+/m0/s1
InChI KeyFLSWFDOLGDBPBF-MKAUJSBJSA-N