NP-MRD: Showing NP-Card for (-)-Sarasinoside L (NP0078707)

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Record Information

Version

2.0

Created at

2022-04-28 23:45:12 UTC

Updated at

2022-04-28 23:45:12 UTC

NP-MRD ID

NP0078707

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Sarasinoside L

Description

N-[(2S,3R,4R,5R,6R)-2-{[(3S,4S,5R,6S)-5-{[(2S,3R,4R,5S,6R)-6-({[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5S,7S,14R,15R)-1-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-12-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-10-en-5-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid 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. (-)-Sarasinoside L is found in Melophlus sarassinorum. Based on a literature review very few articles have been published on N-[(2S,3R,4R,5R,6R)-2-{[(3S,4S,5R,6S)-5-{[(2S,3R,4R,5S,6R)-6-({[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5S,7S,14R,15R)-1-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-12-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-10-en-5-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201452D          

 92100  0  0  1  0            999 V2000
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072    1.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066   -2.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5052   -1.1892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.6901    0.6531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8779    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2219    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0340    0.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5658   -0.4631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2855   -1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8173   -1.8697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6295   -1.7245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9098   -0.9486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -10.9067    1.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8431    2.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2188    2.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7219   -0.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1613   -2.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5370   -2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0689   -3.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7825    1.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    2.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    2.5452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749    3.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    3.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870    3.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0370   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567   -2.5958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2886   -3.2265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0083   -4.0025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1961   -4.1477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6643   -3.5170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9446   -2.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   -3.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   -3.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -4.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401   -4.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007   -3.0813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810   -2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492   -1.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931   -2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792   -0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 37 38  1  1  0  0  0
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 24 91  1  6  0  0  0
  2 92  1  1  0  0  0
M  END

     RDKit          3D

190198  0  0  0  0  0  0  0  0999 V2000
    0.9264   -7.7410   -3.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -6.8350   -1.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -6.9521   -1.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -5.8150   -1.5882 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040   -4.8987   -0.5109 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0504   -3.5202   -1.0153 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.1004   -2.9590   -1.9663 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.7395   -0.6156   -1.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8289    1.6007   -2.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797    2.9877   -2.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    2.8714   -0.9044 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4147    2.0785   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    2.2780    0.1755 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6358    2.1663    1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    3.5445    1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913    4.2515    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191    4.8719    1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537    5.0212    2.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    4.2382    3.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104    6.4170    2.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572    6.8013    0.8609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9833    7.6903    0.4011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9022    9.0606    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235    7.2389    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1360    7.2240    1.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450    7.9250    2.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5358   -0.1374    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    1.1382    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -1.5635   -3.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292201452D          

 92100  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0078707

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC(=O)C=C(C)C)[C@H]1CC(=O)C2=C3CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)[C@@]3(O)CC[C@]12C)O[C@@H]1OC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C62H98N2O28/c1-24(2)16-28(70)17-25(3)30-18-31(71)39-29-10-11-37-59(6,7)38(12-13-61(37,9)62(29,82)15-14-60(30,39)8)90-58-52(46(76)36(23-84-58)89-54-40(63-26(4)68)47(77)42(72)32(19-65)85-54)91-55-41(64-27(5)69)48(78)45(75)35(88-55)22-83-57-53(50(80)44(74)34(21-67)87-57)92-56-51(81)49(79)43(73)33(20-66)86-56/h16,25,30,32-38,40-58,65-67,72-82H,10-15,17-23H2,1-9H3,(H,63,68)(H,64,69)/t25-,30-,32-,33-,34-,35-,36+,37+,38+,40-,41-,42+,43+,44+,45-,46+,47-,48-,49+,50+,51-,52-,53+,54+,55+,56+,57+,58+,60-,61+,62-/m1/s1

> <INCHI_KEY>
UTVNZVKOMAVMOG-BBKUSVMNSA-N

> <FORMULA>
C62H98N2O28

> <MOLECULAR_WEIGHT>
1319.452

> <EXACT_MASS>
1318.630610524

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
190

> <JCHEM_AVERAGE_POLARIZABILITY>
137.41337549976757

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-6-({[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2-{[(2S,3R,4S,5S)-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-2-{[(1S,2S,5S,7S,14R,15R)-1-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-12-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-5-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]acetamide

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-3.8834365180000012

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.014628584429426

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.585832834275196

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64837759575364

> <JCHEM_POLAR_SURFACE_AREA>
467.86000000000007

> <JCHEM_REFRACTIVITY>
311.06159999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-6-({[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2-{[(2S,3R,4S,5S)-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-2-{[(1S,2S,5S,7S,14R,15R)-1-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-12-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-5-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.040   3.618   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.772  -3.912   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.349  -3.280   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.243  -4.917   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.332   3.252   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.028   3.743   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.691   0.135   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.168  -1.314   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.160  -2.491   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.676  -2.220   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.200  -0.771   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.207   0.406   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.730   1.854   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.246   2.125   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.769   3.574   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.285   3.845   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.278   2.667   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.755   1.219   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.239   0.948   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.748   0.042   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -11.263   0.313   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -12.256  -0.864   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -11.733  -2.313   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -12.726  -3.490   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -14.242  -3.219   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -14.765  -1.771   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -13.772  -0.593   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -14.295   0.855   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -15.811   1.126   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -16.335   2.574   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -17.851   2.846   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -18.843   1.668   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -18.320   0.220   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -16.804  -0.051   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -19.313  -0.958   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -20.829  -0.686   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -20.359   1.939   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -18.374   4.294   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -15.342   3.752   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -16.281  -1.500   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -15.234  -4.396   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -12.202  -4.939   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -13.195  -6.116   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -10.794   2.939   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -8.809   5.293   0.000  0.00  0.00           O+0
HETATM   71  N   UNK     0      -5.777   4.751   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0      -6.300   6.199   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -5.307   7.377   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -7.816   6.471   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -6.716  -0.500   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -5.669  -3.397   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      -5.146  -4.846   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -6.139  -6.023   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -5.615  -7.471   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -4.099  -7.742   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -3.107  -6.565   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -3.630  -5.117   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      -1.591  -6.836   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      -0.598  -5.659   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -3.576  -9.191   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -6.608  -8.649   0.000  0.00  0.00           O+0
HETATM   87  N   UNK     0      -7.655  -5.752   0.000  0.00  0.00           N+0
HETATM   88  C   UNK     0      -8.178  -4.303   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      -7.185  -3.126   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      -9.694  -4.032   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0       4.254  -1.308   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   24   92                                             
CONECT    3    2    4   21                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7   20                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9                                                            
CONECT   11    7   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   11                                                            
CONECT   20    5                                                            
CONECT   21    3   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23    2   25   91                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   23   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   76                                                  
CONECT   36   35   37   75                                                  
CONECT   37   36   32   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   71                                                  
CONECT   41   40   42   70                                                  
CONECT   42   41   43   69                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43   39                                                       
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   67                                                  
CONECT   50   49   51   66                                                  
CONECT   51   50   52   65                                                  
CONECT   52   51   47   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56   64                                                  
CONECT   56   55   57   63                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58   54                                                       
CONECT   60   58   61                                                       
CONECT   61   60                                                            
CONECT   62   57                                                            
CONECT   63   56                                                            
CONECT   64   55                                                            
CONECT   65   51                                                            
CONECT   66   50                                                            
CONECT   67   49   68                                                       
CONECT   68   67                                                            
CONECT   69   42                                                            
CONECT   70   41                                                            
CONECT   71   40   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75   36                                                            
CONECT   76   35   77                                                       
CONECT   77   76   78   82                                                  
CONECT   78   77   79   87                                                  
CONECT   79   78   80   86                                                  
CONECT   80   79   81   85                                                  
CONECT   81   80   82   83                                                  
CONECT   82   81   77                                                       
CONECT   83   81   84                                                       
CONECT   84   83                                                            
CONECT   85   80                                                            
CONECT   86   79                                                            
CONECT   87   78   88                                                       
CONECT   88   87   89   90                                                  
CONECT   89   88                                                            
CONECT   90   88                                                            
CONECT   91   24                                                            
CONECT   92    2                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  200    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₆₂H₉₈N₂O₂₈

Average Mass

1319.4520 Da

Monoisotopic Mass

1318.63061 Da

IUPAC Name

N-[(2S,3R,4R,5S,6R)-6-({[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2-{[(2S,3R,4S,5S)-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-2-{[(1S,2S,5S,7S,14R,15R)-1-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-12-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-5-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]acetamide

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CC(=O)C=C(C)C)[C@H]1CC(=O)C2=C3CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)[C@@]3(O)CC[C@]12C)O[C@@H]1OC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1NC(C)=O

InChI Identifier

InChI=1S/C62H98N2O28/c1-24(2)16-28(70)17-25(3)30-18-31(71)39-29-10-11-37-59(6,7)38(12-13-61(37,9)62(29,82)15-14-60(30,39)8)90-58-52(46(76)36(23-84-58)89-54-40(63-26(4)68)47(77)42(72)32(19-65)85-54)91-55-41(64-27(5)69)48(78)45(75)35(88-55)22-83-57-53(50(80)44(74)34(21-67)87-57)92-56-51(81)49(79)43(73)33(20-66)86-56/h16,25,30,32-38,40-58,65-67,72-82H,10-15,17-23H2,1-9H3,(H,63,68)(H,64,69)/t25-,30-,32-,33-,34-,35-,36+,37+,38+,40-,41-,42+,43+,44+,45-,46+,47-,48-,49+,50+,51-,52-,53+,54+,55+,56+,57+,58+,60-,61+,62-/m1/s1

InChI Key

UTVNZVKOMAVMOG-BBKUSVMNSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Melophlus sarassinorum	-	KNApSAcK

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

Cholestane-skeleton
Steroidal glycoside
Oligosaccharide
23-oxosteroid
Bile acid, alcohol, or derivatives
Oxosteroid
15-oxosteroid
N-acyl-alpha-hexosamine
O-glycosyl compound
Glycosyl compound
Oxane
Alpha,beta-unsaturated ketone
Tertiary alcohol
Enone
Cyclic alcohol
Acryloyl-group
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
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
logP	0.03	ALOGPS
logP	-3.9	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	11.59	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	467.86 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	311.06 m³·mol⁻¹	ChemAxon
Polarizability	137.41 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162893786

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Sarasinoside L (NP0078707)

MOL for NP0078707 ((-)-Sarasinoside L)

3D MOL for NP0078707 ((-)-Sarasinoside L)

3D SDF for NP0078707 ((-)-Sarasinoside L)

3D-SDF for NP0078707 ((-)-Sarasinoside L)

PDB for NP0078707 ((-)-Sarasinoside L)

3D PDB for NP0078707 ((-)-Sarasinoside L)

SMILES for NP0078707 ((-)-Sarasinoside L)

INCHI for NP0078707 ((-)-Sarasinoside L)

Structure for NP0078707 ((-)-Sarasinoside L)

3D Structure for NP0078707 ((-)-Sarasinoside L)