NP-MRD: Showing NP-Card for 17-Hydroxyfuscocineroside B (NP0081921)

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Record Information

Version

2.0

Created at

2022-04-29 02:59:14 UTC

Updated at

2022-04-29 02:59:14 UTC

NP-MRD ID

NP0081921

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-Hydroxyfuscocineroside B

Description

[(3S,4R,5R,6S)-6-{[(1S,2S,5R,6R,9S,10S,13S,16S,18R)-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-8-oxo-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-11-en-16-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 17-Hydroxyfuscocineroside B is found in Bohadschia marmorata. Based on a literature review very few articles have been published on [(3S,4R,5R,6S)-6-{[(1S,2S,5R,6R,9S,10S,13S,16S,18R)-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-8-oxo-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-11-en-16-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204592D          

 82 90  0  0  1  0            999 V2000
    1.1483   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    1.3732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5037    1.4738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0072    0.8150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3294    0.0555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1671   -0.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729    1.0836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7584    1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306    2.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694    0.4248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7963   -0.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -0.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952    0.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183   -0.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9810    0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7791    1.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9082    1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7459   -1.2070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9271   -1.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305   -1.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6117   -1.6646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.8311   -3.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499   -3.8974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0054   -5.4163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.1396   -5.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653   -4.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722   -3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -3.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9671   -0.1457    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  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
  6  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  1  0  0  0
 13 14  2  0  0  0  0
 11 15  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 11 22  1  6  0  0  0
  8 23  1  6  0  0  0
  4 24  1  6  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  1  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  1  0  0  0
 43 42  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
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M  END

     RDKit          3D

168176  0  0  0  0  0  0  0  0999 V2000
   -9.7881    5.0473    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9275    3.9451   -0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3806    2.8426    0.1797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4639    1.6480    0.0032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2056    1.9906    0.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0423    0.5188    0.8664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1563   -0.5552    0.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7058   -0.8488    2.1909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2028   -0.8113    2.3034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9198   -0.6625    3.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6252   -2.0985    1.8348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4582   -1.8386    1.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3253   -2.4058    1.6313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1803   -1.4369    1.8513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4627   -1.7195    3.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -1.5008    0.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6321    1.3119   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3330   -0.0177    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2528    1.3214    1.7826 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6792   -0.9759   -0.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0472   -0.5474    0.7197 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3658   -1.7241   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362    2.2000   -2.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    2.2075   -3.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292204592D          

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    3.2562   -3.1835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7528   -2.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785   -3.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408   -3.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7997   -2.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -2.7810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5157   -3.4398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1934   -4.1993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6254   -4.2999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9477   -5.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -4.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088   -4.7575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8311   -3.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499   -3.8974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1465   -4.5563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8242   -5.3157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0054   -5.4163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6831   -6.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208   -5.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396   -5.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653   -4.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722   -3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -3.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -3.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -2.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -1.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -2.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894   -0.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716   -2.6253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093   -2.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0282   -2.9271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8470   -3.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9275   -3.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288   -2.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671   -0.1457    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  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
  6  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  1  0  0  0
 13 14  2  0  0  0  0
 11 15  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 11 22  1  6  0  0  0
  8 23  1  6  0  0  0
  4 24  1  6  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  1  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  1  0  0  0
 43 42  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 47 49  1  6  0  0  0
 46 50  1  1  0  0  0
 51 50  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 51 56  1  0  0  0  0
 56 57  1  6  0  0  0
 55 58  1  1  0  0  0
 59 58  1  1  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 59 64  1  0  0  0  0
 64 65  1  6  0  0  0
 63 66  1  1  0  0  0
 66 67  1  0  0  0  0
 62 68  1  6  0  0  0
 61 69  1  1  0  0  0
 69 70  1  0  0  0  0
 54 71  1  6  0  0  0
 53 72  1  1  0  0  0
 72 73  1  0  0  0  0
 45 74  1  6  0  0  0
 44 75  1  1  0  0  0
 40 76  1  6  0  0  0
 39 77  1  6  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 78 80  2  0  0  0  0
 78 81  1  0  0  0  0
 28 82  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0081921

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@H](CO[C@H]4O[C@H]4CC[C@@]5(C)[C@@H](CC[C@@H]6C5=C[C@H](O)[C@]57C(=O)O[C@@](C)(C(=O)CCC(C)C)[C@@]5(O)CC[C@@]67C)C4(C)C)OS(O)(=O)=O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H86O27S/c1-22(2)10-13-30(57)52(8)53(67)17-16-51(7)24-11-12-29-49(4,5)32(14-15-50(29,6)25(24)18-31(58)54(51,53)48(66)80-52)76-47-43(35(61)28(21-72-47)81-82(68,69)70)79-44-37(63)36(62)40(23(3)73-44)77-46-39(65)42(34(60)27(20-56)75-46)78-45-38(64)41(71-9)33(59)26(19-55)74-45/h18,22-24,26-29,31-47,55-56,58-65,67H,10-17,19-21H2,1-9H3,(H,68,69,70)/t23-,24-,26-,27-,28+,29+,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45+,46+,47+,50-,51+,52+,53+,54-/m1/s1

> <INCHI_KEY>
NIHZVVRTVXYJPQ-URJPTZLYSA-N

> <FORMULA>
C54H86O27S

> <MOLECULAR_WEIGHT>
1199.32

> <EXACT_MASS>
1198.507718683

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
168

> <JCHEM_AVERAGE_POLARIZABILITY>
122.85133471559917

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S,4R,5R,6S)-6-{[(1S,2S,5R,6R,9S,10S,13S,16S,18R)-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
-2.3526256654045588

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.752590855323943

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9684289536068746

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655245452415267

> <JCHEM_POLAR_SURFACE_AREA>
412.57000000000005

> <JCHEM_REFRACTIVITY>
273.9562

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,4R,5R,6S)-6-{[(1S,2S,5R,6R,9S,10S,13S,16S,18R)-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulfonic acid

> <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       2.143  -0.084   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.070   1.146   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.469   2.563   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.940   2.751   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.013   1.521   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.615   0.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.312  -1.126   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.443   2.023   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.416   3.563   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.057   4.013   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.370   0.793   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.486  -0.469   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.014  -0.018   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.216  -0.945   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.724   0.061   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.767  -1.479   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.036   0.868   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.391   0.135   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.702   0.942   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.057   0.210   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.659   2.482   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.698   1.572   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.899   2.524   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.734   4.071   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.396   3.793   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.924   3.605   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.526   2.188   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.599   0.958   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.200  -0.460   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.729  -0.648   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.656   0.582   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.054   2.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.450   2.651   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.295   3.521   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.184   0.394   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.786  -1.023   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.314  -1.211   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.916  -2.629   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.989  -3.859   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.461  -3.671   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.859  -2.253   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.331  -2.065   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.404  -3.295   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.875  -3.107   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.948  -4.337   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.550  -5.755   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.078  -5.943   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.005  -4.713   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.680  -7.360   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.623  -6.985   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.094  -6.797   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.493  -5.379   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -0.036  -5.191   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.963  -6.421   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.361  -7.839   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.167  -8.027   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       1.769  -9.444   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -1.288  -9.068   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -2.816  -8.881   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -3.418  -7.463   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -4.947  -7.275   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -5.873  -8.505   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -5.272  -9.923   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.743 -10.110   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -3.142 -11.528   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -6.199 -11.152   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -7.727 -10.965   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -7.402  -8.317   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -5.548  -5.858   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -7.077  -5.670   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -2.491  -6.233   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -0.637  -3.774   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -2.166  -3.586   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       2.420  -4.149   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       4.274  -1.690   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       8.534  -4.901   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      11.591  -5.276   0.000  0.00  0.00           O+0
HETATM   78  S   UNK     0      13.119  -5.464   0.000  0.00  0.00           S+0
HETATM   79  O   UNK     0      14.648  -5.652   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      12.931  -6.993   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      13.307  -3.935   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0       3.672  -0.272   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   28                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5   10   24                                             
CONECT    5    4    6    8   13                                             
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   11   23                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   15   22                                             
CONECT   12   11   13                                                       
CONECT   13   12    5   14                                                  
CONECT   14   13                                                            
CONECT   15   11   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   11                                                            
CONECT   23    8                                                            
CONECT   24    4                                                            
CONECT   25    3   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27    2   29   82                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   27   33   34                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   31   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   77                                                  
CONECT   40   39   41   76                                                  
CONECT   41   40   36   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   75                                                  
CONECT   45   44   46   74                                                  
CONECT   46   45   47   50                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47   43                                                       
CONECT   49   47                                                            
CONECT   50   46   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   72                                                  
CONECT   54   53   55   71                                                  
CONECT   55   54   56   58                                                  
CONECT   56   55   51   57                                                  
CONECT   57   56                                                            
CONECT   58   55   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   69                                                  
CONECT   62   61   63   68                                                  
CONECT   63   62   64   66                                                  
CONECT   64   63   59   65                                                  
CONECT   65   64                                                            
CONECT   66   63   67                                                       
CONECT   67   66                                                            
CONECT   68   62                                                            
CONECT   69   61   70                                                       
CONECT   70   69                                                            
CONECT   71   54                                                            
CONECT   72   53   73                                                       
CONECT   73   72                                                            
CONECT   74   45                                                            
CONECT   75   44                                                            
CONECT   76   40                                                            
CONECT   77   39   78                                                       
CONECT   78   77   79   80   81                                             
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   78                                                            
CONECT   82   28                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  180    0
END

View in JSmol

Synonyms

Value	Source
[(3S,4R,5R,6S)-6-{[(1S,2S,5R,6R,9S,10S,13S,16S,18R)-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-8-oxo-7-oxapentacyclo[10.8.0.0,.0,.0,]icos-11-en-16-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulfonate	Generator
[(3S,4R,5R,6S)-6-{[(1S,2S,5R,6R,9S,10S,13S,16S,18R)-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-8-oxo-7-oxapentacyclo[10.8.0.0,.0,.0,]icos-11-en-16-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulphonate	Generator
[(3S,4R,5R,6S)-6-{[(1S,2S,5R,6R,9S,10S,13S,16S,18R)-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-8-oxo-7-oxapentacyclo[10.8.0.0,.0,.0,]icos-11-en-16-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₅₄H₈₆O₂₇S

Average Mass

1199.3200 Da

Monoisotopic Mass

1198.50772 Da

IUPAC Name

[(3S,4R,5R,6S)-6-{[(1S,2S,5R,6R,9S,10S,13S,16S,18R)-5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentanoyl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@H](CO[C@H]4O[C@H]4CC[C@@]5(C)[C@@H](CC[C@@H]6C5=C[C@H](O)[C@]57C(=O)O[C@@](C)(C(=O)CCC(C)C)[C@@]5(O)CC[C@@]67C)C4(C)C)OS(O)(=O)=O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C54H86O27S/c1-22(2)10-13-30(57)52(8)53(67)17-16-51(7)24-11-12-29-49(4,5)32(14-15-50(29,6)25(24)18-31(58)54(51,53)48(66)80-52)76-47-43(35(61)28(21-72-47)81-82(68,69)70)79-44-37(63)36(62)40(23(3)73-44)77-46-39(65)42(34(60)27(20-56)75-46)78-45-38(64)41(71-9)33(59)26(19-55)74-45/h18,22-24,26-29,31-47,55-56,58-65,67H,10-17,19-21H2,1-9H3,(H,68,69,70)/t23-,24-,26-,27-,28+,29+,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45+,46+,47+,50-,51+,52+,53+,54-/m1/s1

InChI Key

NIHZVVRTVXYJPQ-URJPTZLYSA-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
Bohadschia marmorata	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroidal glycoside
Oligosaccharide
Steroid lactone
17-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
Steroid
O-glycosyl compound
Glycosyl compound
Alpha-acyloxy ketone
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Gamma butyrolactone
Tetrahydrofuran
Tertiary alcohol
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen 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	1.01	ALOGPS
logP	-2.4	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	412.57 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	273.96 m³·mol⁻¹	ChemAxon
Polarizability	122.85 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

163105206

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 17-Hydroxyfuscocineroside B (NP0081921)

MOL for NP0081921 (17-Hydroxyfuscocineroside B)

3D MOL for NP0081921 (17-Hydroxyfuscocineroside B)

3D SDF for NP0081921 (17-Hydroxyfuscocineroside B)

3D-SDF for NP0081921 (17-Hydroxyfuscocineroside B)

PDB for NP0081921 (17-Hydroxyfuscocineroside B)

3D PDB for NP0081921 (17-Hydroxyfuscocineroside B)

SMILES for NP0081921 (17-Hydroxyfuscocineroside B)

INCHI for NP0081921 (17-Hydroxyfuscocineroside B)

Structure for NP0081921 (17-Hydroxyfuscocineroside B)

3D Structure for NP0081921 (17-Hydroxyfuscocineroside B)