NP-MRD: Showing NP-Card for [27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxysulfonic acid (NP0248394)

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Record Information

Version

2.0

Created at

2022-09-07 10:38:55 UTC

Updated at

2022-09-07 10:38:55 UTC

NP-MRD ID

NP0248394

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxysulfonic acid

Description

{[27-(6-{6-[6-(1,2-Dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxy}sulfonic acid belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. [27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxysulfonic acid is found in Amphidinium carterae. {[27-(6-{6-[6-(1,2-Dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxy}sulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004201501452D          

 88 89  0  0  0  0            999 V2000
  -12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.5762   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2907   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
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M  END


  Mrv1533004201501452D          

 88 89  0  0  0  0            999 V2000
  -12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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
  9 10  1  0  0  0  0
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 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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
 17 18  1  0  0  0  0
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 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 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
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 44 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 62 69  1  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 74 72  1  4  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 78 77  1  4  0  0  0
 78 79  2  0  0  0  0
 80 79  1  4  0  0  0
 80 81  2  0  0  0  0
 82 81  1  4  0  0  0
 82 83  2  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  2  0  0  0  0
 38 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248394

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC(O)CCCC(O)CCCCCOS(O)(=O)=O)C(O)C(O)CC(C)C(O)C(O)CC(O)CCC(C)=CC(O)C(O)C1OC(CC(O)C1O)C(O)CCC(=C)C(O)C(O)C1CC(O)C(O)C(O1)C(O)C(O)C=CCCC=CC=CC=CCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C63H110O24S/c1-6-7-8-9-10-11-12-13-14-15-16-19-25-46(68)57(77)62-60(80)51(73)37-53(87-62)61(81)56(76)40(4)28-31-45(67)52-36-50(72)59(79)63(86-52)58(78)47(69)33-38(2)26-29-44(66)35-49(71)55(75)41(5)34-48(70)54(74)39(3)27-30-43(65)24-21-23-42(64)22-18-17-20-32-85-88(82,83)84/h6,9-14,19,25,33,39,41-81H,1,4,7-8,15-18,20-24,26-32,34-37H2,2-3,5H3,(H,82,83,84)

> <INCHI_KEY>
GQLZYGCVFCJSMZ-UHFFFAOYSA-N

> <FORMULA>
C63H110O24S

> <MOLECULAR_WEIGHT>
1283.61

> <EXACT_MASS>
1282.710775596

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
198

> <JCHEM_AVERAGE_POLARIZABILITY>
140.28668501004574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxy}sulfonic acid

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
-1.279384838893143

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.367650133382604

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5581830941736436

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3480582397300793

> <JCHEM_POLAR_SURFACE_AREA>
446.2000000000001

> <JCHEM_REFRACTIVITY>
333.4720999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0     -22.673 -16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -22.673 -14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -24.006 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -25.340 -14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -26.674 -13.860   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -26.674 -12.320   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0     -28.007 -14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -29.341 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -30.675 -14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -32.008 -13.860   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -32.008 -12.320   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -33.342 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -34.676 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -36.009 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -37.343 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -38.677 -14.630   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -40.010 -13.860   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0     -41.344 -14.630   0.000  0.00  0.00           S+0
HETATM   19  O   UNK     0     -42.678 -15.400   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -40.574 -15.964   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -42.114 -13.296   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -21.339 -12.320   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22    2   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   88                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   44   51                                                  
CONECT   51   50                                                            
CONECT   52   46   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   69                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   70                                                  
CONECT   69   68   62                                                       
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86                                                            
CONECT   88   38                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  178    0
END

View in JSmol

Synonyms

Value	Source
{[27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxy}sulfonate	Generator
{[27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxy}sulphonate	Generator
{[27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₆₃H₁₁₀O₂₄S

Average Mass

1283.6100 Da

Monoisotopic Mass

1282.71078 Da

IUPAC Name

{[27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxy}sulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CCC(O)CCCC(O)CCCCCOS(O)(=O)=O)C(O)C(O)CC(C)C(O)C(O)CC(O)CCC(C)=CC(O)C(O)C1OC(CC(O)C1O)C(O)CCC(=C)C(O)C(O)C1CC(O)C(O)C(O1)C(O)C(O)C=CCCC=CC=CC=CCCC=C

InChI Identifier

InChI=1S/C63H110O24S/c1-6-7-8-9-10-11-12-13-14-15-16-19-25-46(68)57(77)62-60(80)51(73)37-53(87-62)61(81)56(76)40(4)28-31-45(67)52-36-50(72)59(79)63(86-52)58(78)47(69)33-38(2)26-29-44(66)35-49(71)55(75)41(5)34-48(70)54(74)39(3)27-30-43(65)24-21-23-42(64)22-18-17-20-32-85-88(82,83)84/h6,9-14,19,25,33,39,41-81H,1,4,7-8,15-18,20-24,26-32,34-37H2,2-3,5H3,(H,82,83,84)

InChI Key

GQLZYGCVFCJSMZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Amphidinium carterae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Oxane
Sulfuric acid monoester
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Organic sulfuric acid or derivatives
Secondary alcohol
Polyol
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	1.19	ALOGPS
logP	-1.3	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	446.2 Å²	ChemAxon
Rotatable Bond Count	46	ChemAxon
Refractivity	333.47 m³·mol⁻¹	ChemAxon
Polarizability	140.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

75113280

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxysulfonic acid (NP0248394)

MOL for NP0248394 ([27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxysulfonic acid)

3D MOL for NP0248394 ([27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxysulfonic acid)

3D SDF for NP0248394 ([27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxysulfonic acid)

3D-SDF for NP0248394 ([27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxysulfonic acid)

PDB for NP0248394 ([27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxysulfonic acid)

3D PDB for NP0248394 ([27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxysulfonic acid)

SMILES for NP0248394 ([27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxysulfonic acid)

INCHI for NP0248394 ([27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxysulfonic acid)

Structure for NP0248394 ([27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxysulfonic acid)

3D Structure for NP0248394 ([27-(6-{6-[6-(1,2-dihydroxyhexadeca-3,7,9,11,15-pentaen-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-en-1-yl]oxysulfonic acid)