NP-MRD: Showing NP-Card for (1s,4r,9r,10s,13r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid (NP0223648)

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Record Information

Version

2.0

Created at

2022-09-06 01:48:18 UTC

Updated at

2022-09-06 01:48:19 UTC

NP-MRD ID

NP0223648

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4r,9r,10s,13r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062203482D          

 51 55  0  0  1  0            999 V2000
    0.0435   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    1.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893    0.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5946    0.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582    0.4175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7638    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1914    0.6566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246    1.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    2.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    1.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288   -1.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344   -1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831   -0.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4887   -0.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7374    0.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5430    0.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456   -0.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8512   -0.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999    0.0897    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3132    0.3384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3486    0.8763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8865   -0.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969   -1.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3537   -2.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1593   -2.0923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814   -1.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9649   -1.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3372   -2.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9913   -1.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7426   -2.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2994   -3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1050   -3.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507   -4.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076   -4.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4132   -4.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589   -5.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095   -0.3691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4700   -1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -0.5708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6431   -1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -1.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.9152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8140   -0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 30 36  1  0  0  0  0
 19 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
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 17 44  1  0  0  0  0
 44 45  1  0  0  0  0
  8 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
  5 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  6  0  0  0
  5 51  1  1  0  0  0
M  END


  Mrv1652309062203482D          

 51 55  0  0  1  0            999 V2000
    0.0435   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    1.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893    0.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5946    0.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582    0.4175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7638    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1914    0.6566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246    1.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    2.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    1.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288   -1.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344   -1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831   -0.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4887   -0.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7374    0.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5430    0.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456   -0.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8512   -0.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999    0.0897    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3132    0.3384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3486    0.8763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8865   -0.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969   -1.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3537   -2.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1593   -2.0923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814   -1.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9649   -1.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3372   -2.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9913   -1.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7426   -2.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2994   -3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1050   -3.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507   -4.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076   -4.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4132   -4.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589   -5.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095   -0.3691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4700   -1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -0.5708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6431   -1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -1.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.9152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8140   -0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 30 36  1  0  0  0  0
 19 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
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 17 44  1  0  0  0  0
 44 45  1  0  0  0  0
  8 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
  5 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  6  0  0  0
  5 51  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0223648

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OC1C(OC2C[C@]3(C)[C@@H]4CC[C@@H]5C[C@]4(CC[C@H]3C(C2)(C(O)=O)C(O)=O)C(O)C5=C)OC(CO)C(OS(O)(=O)=O)C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17?,18?,19+,20-,22?,23?,24?,25?,26?,29-,30+/m1/s1

> <INCHI_KEY>
AQFATIOBERWBDY-NTGWIOCVSA-N

> <FORMULA>
C31H46O18S2

> <MOLECULAR_WEIGHT>
770.81

> <EXACT_MASS>
770.212556989

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
47.478790259893216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,9R,10S,13R)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5,5-dicarboxylic acid

> <JCHEM_LOGP>
-1.9550802069397448

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-1.674059520505966

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2947555587453943

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6863997970983317

> <JCHEM_POLAR_SURFACE_AREA>
287.02

> <JCHEM_REFRACTIVITY>
167.4367

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,9R,10S,13R)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5,5-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       0.081  -0.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.599  -0.263   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.761   0.870   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.508   2.389   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.273   0.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.843   1.624   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.354   1.935   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.389   0.779   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.892   1.111   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.192   1.938   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.557   1.226   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.126   3.476   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.304   2.535   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.243   3.756   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.778   2.737   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.932  -0.025   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.468  -1.493   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.507  -2.629   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.011  -2.297   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.475  -0.829   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.979  -0.497   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.443   0.972   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      15.947   1.304   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      15.018  -1.633   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.522  -1.301   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0      16.986   0.167   0.000  0.00  0.00           S+0
HETATM   27  O   UNK     0      15.518   0.632   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      17.451   1.636   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      18.455  -0.297   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.554  -3.101   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      15.594  -4.238   0.000  0.00  0.00           O+0
HETATM   32  S   UNK     0      17.097  -3.906   0.000  0.00  0.00           S+0
HETATM   33  O   UNK     0      16.765  -2.402   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      18.601  -3.573   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      17.430  -5.409   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.050  -3.434   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.586  -4.902   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.626  -6.038   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.129  -5.706   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.161  -7.506   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.201  -8.643   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.705  -8.311   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.737 -10.111   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.964  -1.825   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.924  -0.689   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.477  -2.163   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.392  -1.066   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.934  -2.642   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.356  -2.939   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.310  -1.708   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.386  -0.839   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   47   51                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   45                                                  
CONECT    9    8   10   13   16                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    9   17                                                       
CONECT   17   16   18   44                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   36                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   24   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   30   19   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   17   45                                                       
CONECT   45   44    8   46   47                                             
CONECT   46   45                                                            
CONECT   47   45    5   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49    2   51                                                  
CONECT   51   50    5                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₆O₁₈S₂

Average Mass

770.8100 Da

Monoisotopic Mass

770.21256 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)OC1C(OC2C[C@]3(C)[C@@H]4CC[C@@H]5C[C@]4(CC[C@H]3C(C2)(C(O)=O)C(O)=O)C(O)C5=C)OC(CO)C(OS(O)(=O)=O)C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17?,18?,19+,20-,22?,23?,24?,25?,26?,29-,30+/m1/s1

InChI Key

AQFATIOBERWBDY-NTGWIOCVSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Carlina gummifera	LOTUS Database	35616633
Iphiona aucheri	LOTUS Database	35616633
Xanthium strumarium	LOTUS Database	35616633

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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4r,9r,10s,13r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid (NP0223648)

MOL for NP0223648 ((1s,4r,9r,10s,13r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid)

3D MOL for NP0223648 ((1s,4r,9r,10s,13r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid)

3D SDF for NP0223648 ((1s,4r,9r,10s,13r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid)

3D-SDF for NP0223648 ((1s,4r,9r,10s,13r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid)

PDB for NP0223648 ((1s,4r,9r,10s,13r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid)

3D PDB for NP0223648 ((1s,4r,9r,10s,13r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid)

SMILES for NP0223648 ((1s,4r,9r,10s,13r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid)

INCHI for NP0223648 ((1s,4r,9r,10s,13r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid)

Structure for NP0223648 ((1s,4r,9r,10s,13r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid)

3D Structure for NP0223648 ((1s,4r,9r,10s,13r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid)