NP-MRD: Showing NP-Card for Glyciram (NP0336558)

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Record Information

Version

2.0

Created at

2024-09-11 06:51:13 UTC

Updated at

2024-09-11 06:51:13 UTC

NP-MRD ID

NP0336558

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glyciram

Description

Glyciram was first documented in 2008 (PMID: 19023982). Based on a literature review very few articles have been published on Glyciram (PMID: 24288726).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262309232D          

 59 64  0  0  0  0            999 V2000
    2.7260   -1.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715   -1.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -1.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -1.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -1.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -0.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    1.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    2.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    3.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -1.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -2.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -0.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    2.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300   -2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -1.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300   -2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    3.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    2.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    1.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    2.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -1.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391    3.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446    2.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228   -3.7745    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 51  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 51  1  0  0  0  0
 12 13  1  0  0  0  0
 12 54  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  2  0  0  0  0
 28 49  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 35 36  1  0  0  0  0
 35 54  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 57  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  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
 50 51  1  0  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
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
M  CHG  1  59   1
M  END


  Mrv2104 05262309232D          

 59 64  0  0  0  0            999 V2000
    2.7260   -1.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715   -1.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -1.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -1.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4294   -0.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1430    1.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    2.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    3.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2867   -1.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -2.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -0.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    2.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300   -2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -1.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300   -2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    3.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    2.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    1.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    2.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7143    1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -1.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391    3.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446    2.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228   -3.7745    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 51  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 51  1  0  0  0  0
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 12 54  1  0  0  0  0
 13 37  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  2  0  0  0  0
 28 49  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 35 36  1  0  0  0  0
 35 54  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 57  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  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
 50 51  1  0  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
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
M  CHG  1  59   1
M  END
> <DATABASE_ID>
NP0336558

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[NH4+].CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/p+1

> <INCHI_KEY>
ILRKKHJEINIICQ-UHFFFAOYNA-O

> <FORMULA>
C42H66NO16

> <MOLECULAR_WEIGHT>
840.98

> <EXACT_MASS>
840.437611469

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
85.76743547747719

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ammonium 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
3.1302058209999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5738490011649704

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.961005004154196

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319808463593795

> <JCHEM_POLAR_SURFACE_AREA>
267.03999999999996

> <JCHEM_REFRACTIVITY>
198.82990000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
ammonium liquorice

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       5.089  -2.059   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.000  -0.970   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.867  -2.505   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.668  -3.280   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.333  -2.505   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.333   0.570   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.333  -0.970   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.771  -0.141   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.668   1.340   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.000   2.110   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.340   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.667   2.110   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.667   3.650   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.001  -0.200   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.333  -0.970   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.333  -2.505   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.668  -3.280   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.000  -2.505   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.000  -0.970   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.668  -0.200   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.668   1.340   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.000   2.110   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.000   3.650   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.668   4.420   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.668   5.960   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.335  -3.280   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.670  -2.505   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002  -3.280   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.002  -4.820   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.002  -0.200   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.670  -0.970   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335  -0.200   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.335   1.340   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.333   2.110   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.337   2.110   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.337   3.650   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002   4.420   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.993   5.598   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.989  -4.461   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.001  -3.280   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.989  -4.461   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.335   5.960   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.335   4.420   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.670   3.650   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.001   4.420   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.333   3.650   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.333   2.110   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.001   1.340   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -9.337  -2.505   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.335  -1.740   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.335  -0.200   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.667  -0.970   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.002  -0.200   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.002   1.340   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.337   0.570   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.540   7.046   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       7.011   5.598   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       5.497   5.331   0.000  0.00  0.00           O+0
HETATM   59  N   UNK     0      -4.896  -7.046   0.000  0.00  0.00           N+1
CONECT    1    2                                                            
CONECT    2    1    3    8   51                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    7   40                                                  
CONECT    6    7                                                            
CONECT    7    5    6    8   14                                             
CONECT    8    2    7    9                                                  
CONECT    9    8   10   34                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   51                                                  
CONECT   12   11   13   54                                                  
CONECT   13   12   37                                                       
CONECT   14    7   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   40                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   47                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   43                                                  
CONECT   24   23   25   46                                                  
CONECT   25   24                                                            
CONECT   26   18   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   49                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   27   30   32                                                  
CONECT   32   19   31   33                                                  
CONECT   33   32                                                            
CONECT   34    9                                                            
CONECT   35   36   54                                                       
CONECT   36   35   37                                                       
CONECT   37   13   36   38   57                                             
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40    5   16   39   41                                             
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   23   42   44                                                  
CONECT   44   43                                                            
CONECT   45   46                                                            
CONECT   46   24   45   47                                                  
CONECT   47   21   46   48                                                  
CONECT   48   47                                                            
CONECT   49   28                                                            
CONECT   50   51                                                            
CONECT   51    2   11   50   52                                             
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   12   35   53   55                                             
CONECT   55   54                                                            
CONECT   56   57                                                            
CONECT   57   37   56   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₆NO₁₆

Average Mass

840.9800 Da

Monoisotopic Mass

840.43761 Da

IUPAC Name

ammonium 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acid

Traditional Name

ammonium liquorice

CAS Registry Number

Not Available

SMILES

[NH4+].CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O

InChI Identifier

InChI=1/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/p+1

InChI Key

ILRKKHJEINIICQ-UHFFFAOYNA-O

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	3.13	ChemAxon
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	267.04 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	198.83 m³·mol⁻¹	ChemAxon
Polarizability	85.77 Å³	ChemAxon
Number of Rings	7	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dygai AM, Zhdanov VV, Miroshnichenko LA, Zyuz'kov GN, Udut EV, Simanina EV, Stavrova LA, Khrichkova TY, Agafonov VI: Comparison of specific activity of granulocytopoiesis stimulators after treatment with cytostatics with different mechanisms of action. Bull Exp Biol Med. 2013 Sep;155(5):631-5. doi: 10.1007/s10517-013-2212-3. [PubMed:24288726 ]
Gol'dberg ED, Amosova EN, Zueva EP, Razina TG, Krylova SG, Zorikov PS: Licorice preparations improve efficiency of chemotherapy and surgical treatment of transplanted tumors. Bull Exp Biol Med. 2008 Feb;145(2):252-5. doi: 10.1007/s10517-008-0063-0. [PubMed:19023982 ]

Showing NP-Card for Glyciram (NP0336558)

MOL for NP0336558 (Glyciram)

3D MOL for NP0336558 (Glyciram)

3D SDF for NP0336558 (Glyciram)

3D-SDF for NP0336558 (Glyciram)

PDB for NP0336558 (Glyciram)

3D PDB for NP0336558 (Glyciram)

SMILES for NP0336558 (Glyciram)

INCHI for NP0336558 (Glyciram)

Structure for NP0336558 (Glyciram)

3D Structure for NP0336558 (Glyciram)