NP-MRD: Showing NP-Card for Calyceramide B (NP0076290)

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Record Information

Version

2.0

Created at

2022-04-28 21:26:19 UTC

Updated at

2022-04-28 21:26:20 UTC

NP-MRD ID

NP0076290

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Calyceramide B

Description

(2R,11S)-2-hydroxy-N-[(2S,3R,4E)-3-hydroxy-18-methyl-1-(sulfooxy)nonadec-4-en-2-yl]-11-methyltridecanimidic acid belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). Calyceramide B is found in Discodermia calyx. Based on a literature review very few articles have been published on (2R,11S)-2-hydroxy-N-[(2S,3R,4E)-3-hydroxy-18-methyl-1-(sulfooxy)nonadec-4-en-2-yl]-11-methyltridecanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223262D          

 43 42  0  0  1  0            999 V2000
    3.6612  -11.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612  -10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   -8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   -7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046   -7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046   -6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3770   -5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3770   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -7.4763    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -8.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2349   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467  -11.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467  -12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323  -12.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323  -13.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178  -12.4263    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
  6  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
 10 11  1  0  0  0  0
 11 12  2  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  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  6  0  0  0
 24 37  1  6  0  0  0
 13 38  1  1  0  0  0
  1 39  1  0  0  0  0
 39 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
M  END

     RDKit          3D

110109  0  0  0  0  0  0  0  0999 V2000
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   10.1517   -1.1900   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 70  1  0
 17 71  1  0
 18 72  1  1
 19 73  1  0
 19 74  1  0
 24 75  1  0
 25 76  1  1
 26 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 34 90  1  0
 34 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  0
 36 95  1  0
 37 96  1  0
 37 97  1  0
 38 98  1  0
 38 99  1  0
 39100  1  0
 39101  1  0
 40102  1  0
 40103  1  0
 41104  1  6
 42105  1  0
 42106  1  0
 42107  1  0
 43108  1  0
 43109  1  0
 43110  1  0
M  END


  Mrv1652304282223262D          

 43 42  0  0  1  0            999 V2000
    3.6612  -11.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612  -10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   -8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   -7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046   -7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046   -6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3770   -5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3770   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -7.4763    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -8.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2349   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467  -11.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467  -12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323  -12.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323  -13.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178  -12.4263    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
  6  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
 10 11  1  0  0  0  0
 11 12  2  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  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  6  0  0  0
 24 37  1  6  0  0  0
 13 38  1  1  0  0  0
  1 39  1  0  0  0  0
 39 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
M  END
> <DATABASE_ID>
NP0076290

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)CCCCCCCC[C@@H](O)C(=O)N[C@@H](COS(O)(=O)=O)[C@H](O)\C=C\CCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H67NO7S/c1-5-30(4)25-21-17-14-15-19-23-27-33(37)34(38)35-31(28-42-43(39,40)41)32(36)26-22-18-13-11-9-7-6-8-10-12-16-20-24-29(2)3/h22,26,29-33,36-37H,5-21,23-25,27-28H2,1-4H3,(H,35,38)(H,39,40,41)/b26-22+/t30-,31-,32+,33+/m0/s1

> <INCHI_KEY>
QBEVDDCJLTYDSI-VIJDAKDTSA-N

> <FORMULA>
C34H67NO7S

> <MOLECULAR_WEIGHT>
633.97

> <EXACT_MASS>
633.463824675

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
79.20232649408982

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4E)-3-hydroxy-2-[(2R,11S)-2-hydroxy-11-methyltridecanamido]-18-methylnonadec-4-en-1-yl]oxy}sulfonic acid

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
8.204911488851057

> <ALOGPS_LOGS>
-6.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.481197284220396

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5827909034887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.17282606808227

> <JCHEM_POLAR_SURFACE_AREA>
133.16000000000003

> <JCHEM_REFRACTIVITY>
177.15490000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4E)-3-hydroxy-2-[(2R,11S)-2-hydroxy-11-methyltridecanamido]-18-methylnonadec-4-en-1-yl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.834 -20.886   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.834 -19.346   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.168 -18.576   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.168 -17.036   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.502 -16.266   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.502 -14.726   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.835 -13.956   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.835 -12.416   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.169 -11.646   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.169 -10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.503  -9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.836 -10.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.170  -9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.504 -10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.504 -11.646   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.837 -12.416   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      18.837 -13.956   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0      17.297 -13.956   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      20.377 -13.956   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      18.837 -15.496   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      18.837  -9.336   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      20.171 -10.106   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      20.171 -11.646   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      21.505  -9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.838 -10.106   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.172  -9.336   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.506 -10.106   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.839  -9.336   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.173 -10.106   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.507  -9.336   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.840 -10.106   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.174  -9.336   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.508 -10.106   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.842  -9.336   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.175 -10.106   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      33.508 -11.646   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      21.505  -7.796   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      16.170  -7.796   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.501 -21.656   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.501 -23.196   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.167 -23.966   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.167 -25.506   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.833 -23.196   0.000  0.00  0.00           C+0
CONECT    1    2   39                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   38                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   14   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33                                                            
CONECT   37   24                                                            
CONECT   38   13                                                            
CONECT   39    1   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   84    0
END

View in JSmol

Synonyms

Value	Source
(2R,11S)-2-Hydroxy-N-[(2S,3R,4E)-3-hydroxy-18-methyl-1-(sulfooxy)nonadec-4-en-2-yl]-11-methyltridecanimidate	Generator
(2R,11S)-2-Hydroxy-N-[(2S,3R,4E)-3-hydroxy-18-methyl-1-(sulphooxy)nonadec-4-en-2-yl]-11-methyltridecanimidate	Generator
(2R,11S)-2-Hydroxy-N-[(2S,3R,4E)-3-hydroxy-18-methyl-1-(sulphooxy)nonadec-4-en-2-yl]-11-methyltridecanimidic acid	Generator

Chemical Formula

C₃₄H₆₇NO₇S

Average Mass

633.9700 Da

Monoisotopic Mass

633.46382 Da

IUPAC Name

{[(2S,3R,4E)-3-hydroxy-2-[(2R,11S)-2-hydroxy-11-methyltridecanamido]-18-methylnonadec-4-en-1-yl]oxy}sulfonic acid

Traditional Name

[(2S,3R,4E)-3-hydroxy-2-[(2R,11S)-2-hydroxy-11-methyltridecanamido]-18-methylnonadec-4-en-1-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)CCCCCCCC[C@@H](O)C(=O)N[C@@H](COS(O)(=O)=O)[C@H](O)\C=C\CCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C34H67NO7S/c1-5-30(4)25-21-17-14-15-19-23-27-33(37)34(38)35-31(28-42-43(39,40)41)32(36)26-22-18-13-11-9-7-6-8-10-12-16-20-24-29(2)3/h22,26,29-33,36-37H,5-21,23-25,27-28H2,1-4H3,(H,35,38)(H,39,40,41)/b26-22+/t30-,31-,32+,33+/m0/s1

InChI Key

QBEVDDCJLTYDSI-VIJDAKDTSA-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
Discodermia calyx	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Sulfuric acid esters

Direct Parent

Sulfuric acid monoesters

Alternative Parents

Substituents

Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	5.16	ALOGPS
logP	8.2	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.16 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	177.15 m³·mol⁻¹	ChemAxon
Polarizability	79.2 Å³	ChemAxon
Number of Rings	0	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

163084921

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Calyceramide B (NP0076290)

MOL for NP0076290 (Calyceramide B)

3D MOL for NP0076290 (Calyceramide B)

3D SDF for NP0076290 (Calyceramide B)

3D-SDF for NP0076290 (Calyceramide B)

PDB for NP0076290 (Calyceramide B)

3D PDB for NP0076290 (Calyceramide B)

SMILES for NP0076290 (Calyceramide B)

INCHI for NP0076290 (Calyceramide B)

Structure for NP0076290 (Calyceramide B)

3D Structure for NP0076290 (Calyceramide B)