NP-MRD: Showing NP-Card for (2r,3s,4r,5s,6r)-2-{[(1s,2r,3r,4ar,4br,7r,10ar)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl]methoxy}-6-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol (NP0314694)

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Record Information

Version

2.0

Created at

2022-09-11 12:55:45 UTC

Updated at

2022-09-11 12:55:45 UTC

NP-MRD ID

NP0314694

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4r,5s,6r)-2-{[(1s,2r,3r,4ar,4br,7r,10ar)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl]methoxy}-6-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Description

Virescenoside R1 belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (2r,3s,4r,5s,6r)-2-{[(1s,2r,3r,4ar,4br,7r,10ar)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl]methoxy}-6-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol is found in Sagenomella striatispora. Based on a literature review very few articles have been published on Virescenoside R1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112214552D          

 45 49  0  0  1  0            999 V2000
    1.5442    0.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4009   -1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6021    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5206    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639    0.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4391    1.2663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5824    2.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576    2.3609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5009    3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8689    3.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0122    4.5161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3802    5.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5234    5.8589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8915    6.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0347    7.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2987    6.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4420    6.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9307    5.6108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7059    5.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874    4.7983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4194    4.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9896    1.8306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7649    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8464    1.0181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4784    0.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711    0.7360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.7454   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
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 16 30  1  0  0  0  0
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 32 33  1  1  0  0  0
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 14 34  1  0  0  0  0
 34 35  1  6  0  0  0
 10 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
  9 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43  6  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  3 45  1  0  0  0  0
M  END

     RDKit          3D

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   -8.7007    2.3678    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9922   -0.0372    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8605    1.0587    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6086    0.8556    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968    0.8812    1.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166    0.6823    1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    0.4345    0.1399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5293   -0.0583   -0.0364 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.2027    2.3967   -2.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6754    0.1555   -1.3486 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0075    0.4131   -1.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
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 39 85  1  0
 40 86  1  0
 40 87  1  0
 42 88  1  0
 42 89  1  0
 42 90  1  0
  5 52  1  0
  2 48  1  0
  1 46  1  0
  1 47  1  0
M  END


  Mrv1652309112214552D          

 45 49  0  0  1  0            999 V2000
    1.5442    0.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4009   -1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6021    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5206    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639    0.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4391    1.2663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5824    2.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576    2.3609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5009    3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8689    3.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0122    4.5161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3802    5.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5234    5.8589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8915    6.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0347    7.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2987    6.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4420    6.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9307    5.6108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7059    5.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874    4.7983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4194    4.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9896    1.8306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7649    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8464    1.0181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4784    0.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711    0.7360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9279   -0.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9829   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 16 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  6  0  0  0
 10 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
  9 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43  6  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  3 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0314694

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]1(CC[C@H]2C(C=C[C@H]3[C@@](C)(CO[C@@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)C[C@]23C)=C1)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O13/c1-5-30(2)9-8-16-15(10-30)6-7-20-31(16,3)11-17(34)27(41)32(20,4)14-43-29-26(40)24(38)22(36)19(45-29)13-42-28-25(39)23(37)21(35)18(12-33)44-28/h5-7,10,16-29,33-41H,1,8-9,11-14H2,2-4H3/t16-,17+,18+,19+,20+,21+,22+,23-,24+,25+,26-,27-,28-,29+,30-,31+,32+/m0/s1

> <INCHI_KEY>
IAJMJDCUKLCZIS-UQFPQHCWSA-N

> <FORMULA>
C32H50O13

> <MOLECULAR_WEIGHT>
642.739

> <EXACT_MASS>
642.32514167

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
67.31312244909844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5S,6R)-6-{[(1S,2R,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,10a-decahydrophenanthren-1-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-1.6145867986666658

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.413314895099305

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.902030958895255

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1625795345261727

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999995

> <JCHEM_REFRACTIVITY>
159.21250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5S,6R)-6-{[(1S,2R,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       2.882   0.966   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.615  -0.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.795  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.615  -2.530   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.565  -0.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.105  -0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.875   1.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.415   1.127   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.185  -0.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.725  -0.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.457   1.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.172   0.320   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.439   1.837   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.886   2.364   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.154   3.880   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.601   4.407   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.868   5.924   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.689   6.914   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.956   8.430   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.776   9.420   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.044  10.937   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.864  11.927   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.131  13.443   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      15.491  11.463   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.758  12.980   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.671  10.473   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      18.118  11.000   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      16.403   8.957   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.583   7.967   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.781   3.417   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      18.228   3.944   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.513   1.901   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.693   0.911   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      15.066   1.374   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.799  -0.143   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.495  -1.540   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.035  -1.540   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.725  -2.874   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.495  -4.207   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.185  -2.874   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.415  -1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.645  -2.874   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.105  -2.874   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.565  -2.874   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   45                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   43                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   41                                                  
CONECT   10    9   11   12   36                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   30                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   19   29                                                  
CONECT   29   28                                                            
CONECT   30   16   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   14   35                                                  
CONECT   35   34                                                            
CONECT   36   10   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40    9   42   43                                             
CONECT   42   41                                                            
CONECT   43   41    6   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44    3                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₀O₁₃

Average Mass

642.7390 Da

Monoisotopic Mass

642.32514 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@]1(CC[C@H]2C(C=C[C@H]3[C@@](C)(CO[C@@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)C[C@]23C)=C1)C=C

InChI Identifier

InChI=1S/C32H50O13/c1-5-30(2)9-8-16-15(10-30)6-7-20-31(16,3)11-17(34)27(41)32(20,4)14-43-29-26(40)24(38)22(36)19(45-29)13-42-28-25(39)23(37)21(35)18(12-33)44-28/h5-7,10,16-29,33-41H,1,8-9,11-14H2,2-4H3/t16-,17+,18+,19+,20+,21+,22+,23-,24+,25+,26-,27-,28-,29+,30-,31+,32+/m0/s1

InChI Key

IAJMJDCUKLCZIS-UQFPQHCWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sagenomella striatispora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Steroidal glycoside
Pimarane diterpenoid
Diterpenoid
12-beta-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
Terpene glycoside
Phenanthrene
Hydrophenanthrene
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440147

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

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METLIN ID

Not Available

PubChem Compound

139584720

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,4r,5s,6r)-2-{[(1s,2r,3r,4ar,4br,7r,10ar)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl]methoxy}-6-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol (NP0314694)

MOL for NP0314694 ((2r,3s,4r,5s,6r)-2-{[(1s,2r,3r,4ar,4br,7r,10ar)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl]methoxy}-6-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D MOL for NP0314694 ((2r,3s,4r,5s,6r)-2-{[(1s,2r,3r,4ar,4br,7r,10ar)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl]methoxy}-6-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D SDF for NP0314694 ((2r,3s,4r,5s,6r)-2-{[(1s,2r,3r,4ar,4br,7r,10ar)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl]methoxy}-6-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D-SDF for NP0314694 ((2r,3s,4r,5s,6r)-2-{[(1s,2r,3r,4ar,4br,7r,10ar)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl]methoxy}-6-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

PDB for NP0314694 ((2r,3s,4r,5s,6r)-2-{[(1s,2r,3r,4ar,4br,7r,10ar)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl]methoxy}-6-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D PDB for NP0314694 ((2r,3s,4r,5s,6r)-2-{[(1s,2r,3r,4ar,4br,7r,10ar)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl]methoxy}-6-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

SMILES for NP0314694 ((2r,3s,4r,5s,6r)-2-{[(1s,2r,3r,4ar,4br,7r,10ar)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl]methoxy}-6-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

INCHI for NP0314694 ((2r,3s,4r,5s,6r)-2-{[(1s,2r,3r,4ar,4br,7r,10ar)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl]methoxy}-6-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

Structure for NP0314694 ((2r,3s,4r,5s,6r)-2-{[(1s,2r,3r,4ar,4br,7r,10ar)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl]methoxy}-6-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D Structure for NP0314694 ((2r,3s,4r,5s,6r)-2-{[(1s,2r,3r,4ar,4br,7r,10ar)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl]methoxy}-6-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)