NP-MRD: Showing NP-Card for Haplosamate A (NP0025373)

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Record Information

Version

2.0

Created at

2021-06-19 17:30:42 UTC

Updated at

2021-06-29 23:50:17 UTC

NP-MRD ID

NP0025373

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Haplosamate A

Provided By

JEOL Database JEOL Logo

Description

Haplosamate A is found in Cribrochalina sp. Haplosamate A was first documented in 2001 (Fujita, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119303D          

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M  CHG  2  39  -1  44   1
M  END

     RDKit          3D

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M  CHG  2  39  -1  44   1
M  END


  Mrv1652306192119303D          

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M  CHG  2  39  -1  44   1
M  END
> <DATABASE_ID>
NP0025373

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[H]O[C@@]1([H])[C@@]2([H])[C@](O[H])(C([H])([H])O[S]([O-])(=O)=O)C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]4([H])[C@]([H])(O[C@]([H])(C([H])([H])[C@@]4([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[P@](=O)(O[H])OC([H])([H])[H])[C@@]3([H])[C@]2([H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H51O12PS.Na/c1-14(2)16(4)18-12-15(3)20-24(40-18)25(41-42(33,34)38-7)21-19-17(8-9-28(20,21)6)27(5)10-11-29(32,13-39-43(35,36)37)26(27)23(31)22(19)30;/h14-26,30-32H,8-13H2,1-7H3,(H,33,34)(H,35,36,37);/q;+1/p-1/t15-,16+,17+,18-,19-,20+,21-,22-,23-,24+,25+,26-,27-,28-,29-;/m1./s1

> <INCHI_KEY>
JOCYNEGMOZEIQK-NSDFBVPQSA-M

> <FORMULA>
C29H50NaO12PS

> <MOLECULAR_WEIGHT>
676.73

> <EXACT_MASS>
676.2658295

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
67.5335340125493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium [(1R,2S,3S,4S,6R,8R,9R,10R,13S,14R,17S,18S,19S,20R)-17,19,20-trihydroxy-3-{[hydroxy(methoxy)phosphoryl]oxy}-8,10,14-trimethyl-6-[(2S)-3-methylbutan-2-yl]-5-oxapentacyclo[11.7.0.0^{2,10}.0^{4,9}.0^{14,18}]icosan-17-yl]methyl sulfate

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
0.6919758488899925

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.9137335797840072

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5350806793992229

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2684963663705684

> <JCHEM_POLAR_SURFACE_AREA>
192.11

> <JCHEM_REFRACTIVITY>
153.85890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium [(1R,2S,3S,4S,6R,8R,9R,10R,13S,14R,17S,18S,19S,20R)-17,19,20-trihydroxy-3-{[hydroxy(methoxy)phosphoryl]oxy}-8,10,14-trimethyl-6-[(2S)-3-methylbutan-2-yl]-5-oxapentacyclo[11.7.0.0^{2,10}.0^{4,9}.0^{14,18}]icosan-17-yl]methyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
   -5.4115   -0.2498   -2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360    0.2089   -1.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260   -0.8522   -0.3526 P   0  0  1  0  0  5  0  0  0  0  0  0
   -5.0012   -1.4916    0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.8616   -1.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -0.0398    0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -0.7733    1.3650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6341   -0.8119    2.7651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9413   -2.1120    3.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020   -2.0241    4.4757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0617   -3.4710    4.9209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8817   -3.4684    6.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7461   -4.2856    3.7759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1228   -3.7491    3.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563   -5.7766    4.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091   -1.2399    5.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244    0.1017    5.0366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4310    0.7283    6.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966   -0.2003    3.7232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9144    0.8711    2.8477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8351    2.0915    2.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532    1.3529    3.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    2.1150    2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    1.3007    0.9793 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0203    0.7592    0.4214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6665   -0.0101    1.5757 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2366   -0.1129   -0.8560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0220   -0.3315   -1.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    0.5111   -1.9124 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4703    1.5556   -2.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    1.0004   -1.2440 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5995    1.6080   -2.0988 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0456    2.4198   -3.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5737    0.5473   -2.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8809   -0.5288   -3.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -0.5150   -4.8910 S   0  0  1  0  0  6  0  0  0  0  0  0
    3.1150    0.7983   -5.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764   -0.6636   -5.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269   -1.6430   -5.1440 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.3520    2.5406   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    2.3901    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    2.0404   -0.1237 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4809    3.3492   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9937   -5.8231   -8.1675 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -6.3228   -0.5329   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6480    0.5582   -3.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318   -1.1040   -2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202   -1.3873   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -1.7775    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643   -0.2277    2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6290   -1.4757    4.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -3.9852    5.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1816   -4.4778    6.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7850   -2.8580    6.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2969   -3.0682    7.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034   -4.2283    2.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5294   -4.3291    2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0688   -2.7072    3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8399   -3.8140    4.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1749   -6.3466    3.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891   -6.1774    4.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5877   -5.9646    4.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786   -1.8679    5.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489   -1.0380    6.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    0.7871    4.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508    0.7772    7.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    0.1517    6.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600    1.7525    5.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -0.9695    3.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411    1.8192    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407    2.7793    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491    2.6624    3.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    2.0058    4.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551    0.4969    3.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359    3.0700    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    2.3627    2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780    0.4151    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323    1.5940    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538   -0.7935    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -1.0922   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.4423   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -0.2445   -2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    1.9987   -3.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050    0.1130   -0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912    1.9081   -3.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    1.0084   -3.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595    0.1080   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095    3.5844   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112    2.2830   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    1.5734    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    3.2998    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298    3.8105   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404    4.0994    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    3.2111   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 34  1  0
 19 20  1  0
 34 35  1  0
 42 24  1  0
 35 36  1  0
 20 21  1  6
 36 39  1  1
 31 29  1  0
 36 37  2  0
 42 43  1  6
 36 38  2  0
 29 27  1  0
 25 78  1  6
 29 30  1  0
 24 23  1  0
 27 28  1  0
 19  8  1  0
 24 77  1  1
 25 26  1  0
 26 79  1  1
 20 22  1  0
 31 84  1  1
 31 42  1  0
 19 17  1  0
  8  9  1  0
 10  9  1  0
 10 16  1  0
 16 17  1  0
 22 23  1  0
  7  6  1  0
 20 26  1  0
 17 18  1  0
 27 25  1  0
 10 11  1  0
 24 25  1  0
 11 13  1  0
 13 14  1  0
 42 41  1  0
 13 15  1  0
 41 40  1  0
 11 12  1  0
 40 32  1  0
  3  6  1  1
 32 31  1  0
  3  5  1  0
 26  7  1  0
  3  4  2  0
 32 33  1  6
  3  2  1  0
  7  8  1  0
  2  1  1  0
 29 82  1  6
 27 80  1  1
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
  7 49  1  6
 21 70  1  0
 21 71  1  0
 21 72  1  0
 43 92  1  0
 43 93  1  0
 43 94  1  0
 41 90  1  0
 41 91  1  0
 40 88  1  0
 40 89  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 30 83  1  0
 28 81  1  0
 19 69  1  1
  8 50  1  6
 10 51  1  6
 16 63  1  0
 16 64  1  0
 17 65  1  6
 18 66  1  0
 18 67  1  0
 18 68  1  0
 11 52  1  1
 13 56  1  6
 14 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 12 53  1  0
 12 54  1  0
 12 55  1  0
  5 48  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
M  CHG  2  39  -1  44   1
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.412  -0.250  -2.357  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.436   0.209  -1.446  0.00  0.00           O+0
HETATM    3  P   UNK     0      -3.926  -0.852  -0.353  0.00  0.00           P+0
HETATM    4  O   UNK     0      -5.001  -1.492   0.465  0.00  0.00           O+0
HETATM    5  O   UNK     0      -3.037  -1.862  -1.220  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.829  -0.040   0.489  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.989  -0.773   1.365  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.634  -0.812   2.765  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.941  -2.112   3.253  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.702  -2.024   4.476  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.062  -3.471   4.921  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.882  -3.468   6.218  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.746  -4.286   3.776  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.123  -3.749   3.374  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.856  -5.777   4.118  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.909  -1.240   5.554  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.324   0.102   5.037  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.431   0.728   6.101  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.597  -0.200   3.723  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.914   0.871   2.848  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.835   2.091   2.621  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.453   1.353   3.361  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.232   2.115   2.279  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.388   1.301   0.979  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.020   0.759   0.421  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.667  -0.010   1.576  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.237  -0.113  -0.856  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.022  -0.332  -1.522  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.188   0.511  -1.912  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.470   1.556  -2.580  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.466   1.000  -1.244  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.599   1.608  -2.099  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.046   2.420  -3.138  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.574   0.547  -2.664  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.881  -0.529  -3.272  0.00  0.00           O+0
HETATM   36  S   UNK     0       3.711  -0.515  -4.891  0.00  0.00           S+0
HETATM   37  O   UNK     0       3.115   0.798  -5.132  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.076  -0.664  -5.378  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.827  -1.643  -5.144  0.00  0.00           O-1
HETATM   40  C   UNK     0       4.352   2.541  -1.110  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.643   2.390   0.247  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.192   2.040  -0.124  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.481   3.349  -0.551  0.00  0.00           C+0
HETATM   44 Na   UNK     0      -7.994  -5.823  -8.168  0.00  0.00          Na+1
HETATM   45  H   UNK     0      -6.323  -0.533  -1.824  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.648   0.558  -3.054  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.032  -1.104  -2.924  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.220  -1.387  -1.519  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.799  -1.778   0.972  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.564  -0.228   2.740  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.629  -1.476   4.265  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.113  -3.985   5.133  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.182  -4.478   6.512  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.785  -2.858   6.120  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.297  -3.068   7.052  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.103  -4.228   2.888  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.529  -4.329   2.538  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.069  -2.707   3.047  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.840  -3.814   4.198  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.175  -6.347   3.238  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.889  -6.177   4.439  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.588  -5.965   4.910  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.079  -1.868   5.904  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.549  -1.038   6.420  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.162   0.787   4.851  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.951   0.777   7.064  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.511   0.152   6.244  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.160   1.753   5.833  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.843  -0.970   3.961  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.841   1.819   2.293  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.441   2.779   1.868  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.949   2.662   3.549  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.340   2.006   4.231  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.055   0.497   3.692  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.736   3.070   2.081  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.222   2.363   2.680  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.978   0.415   1.266  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.632   1.594   0.145  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.054  -0.794   1.870  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.629  -1.092  -0.557  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.072   0.442  -2.136  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.401  -0.245  -2.675  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.137   1.999  -3.152  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.905   0.113  -0.757  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.091   1.908  -3.989  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.284   1.008  -3.361  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.160   0.108  -1.848  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.309   3.584  -1.444  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.411   2.283  -1.001  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.109   1.573   0.813  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.733   3.300   0.849  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.930   3.811  -1.434  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.540   4.099   0.246  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.420   3.211  -0.770  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3    1                                                       
CONECT    3    6    5    4    2                                             
CONECT    4    3                                                            
CONECT    5    3   48                                                       
CONECT    6    7    3                                                       
CONECT    7    6   26    8   49                                             
CONECT    8   19    9    7   50                                             
CONECT    9    8   10                                                       
CONECT   10    9   16   11   51                                             
CONECT   11   10   13   12   52                                             
CONECT   12   11   53   54   55                                             
CONECT   13   11   14   15   56                                             
CONECT   14   13   57   58   59                                             
CONECT   15   13   60   61   62                                             
CONECT   16   10   17   63   64                                             
CONECT   17   19   16   18   65                                             
CONECT   18   17   66   67   68                                             
CONECT   19   20    8   17   69                                             
CONECT   20   19   21   22   26                                             
CONECT   21   20   70   71   72                                             
CONECT   22   20   23   73   74                                             
CONECT   23   24   22   75   76                                             
CONECT   24   42   23   77   25                                             
CONECT   25   78   26   27   24                                             
CONECT   26   25   79   20    7                                             
CONECT   27   29   28   25   80                                             
CONECT   28   27   81                                                       
CONECT   29   31   27   30   82                                             
CONECT   30   29   83                                                       
CONECT   31   29   84   42   32                                             
CONECT   32   34   40   31   33                                             
CONECT   33   32   85                                                       
CONECT   34   32   35   86   87                                             
CONECT   35   34   36                                                       
CONECT   36   35   39   37   38                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40   41   32   88   89                                             
CONECT   41   42   40   90   91                                             
CONECT   42   24   43   31   41                                             
CONECT   43   42   92   93   94                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    5                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   40                                                            
CONECT   89   40                                                            
CONECT   90   41                                                            
CONECT   91   41                                                            
CONECT   92   43                                                            
CONECT   93   43                                                            
CONECT   94   43                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  194    0
END

RDKit          3D

94 97  0  0  0  0  0  0  0  0999 V2000
   -5.4115   -0.2498   -2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360    0.2089   -1.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260   -0.8522   -0.3526 P   0  0  1  0  0  5  0  0  0  0  0  0
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   -3.0370   -1.8616   -1.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -0.0398    0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -0.7733    1.3650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6341   -0.8119    2.7651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9413   -2.1120    3.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020   -2.0241    4.4757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0617   -3.4710    4.9209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8817   -3.4684    6.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7461   -4.2856    3.7759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1228   -3.7491    3.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9091   -1.2399    5.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5966   -0.2003    3.7232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9144    0.8711    2.8477 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4532    1.3529    3.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    2.1150    2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    1.3007    0.9793 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0203    0.7592    0.4214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6665   -0.0101    1.5757 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4662    1.0004   -1.2440 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.0456    2.4198   -3.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3520    2.5406   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1916    2.0404   -0.1237 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.9937   -5.8231   -8.1675 Na  0  0  0  0  0 15  0  0  0  0  0  0
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 32 34  1  0
 19 20  1  0
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 20 21  1  6
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 15 60  1  0
 15 61  1  0
 15 62  1  0
 12 53  1  0
 12 54  1  0
 12 55  1  0
  5 48  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
M  CHG  2  39  -1  44   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₅₀NaO₁₂PS

Average Mass

676.7300 Da

Monoisotopic Mass

676.26583 Da

IUPAC Name

sodium [(1R,2S,3S,4S,6R,8R,9R,10R,13S,14R,17S,18S,19S,20R)-17,19,20-trihydroxy-3-{[hydroxy(methoxy)phosphoryl]oxy}-8,10,14-trimethyl-6-[(2S)-3-methylbutan-2-yl]-5-oxapentacyclo[11.7.0.0^{2,10}.0^{4,9}.0^{14,18}]icosan-17-yl]methyl sulfate

Traditional Name

CAS Registry Number

Not Available

SMILES

[Na+].[H]O[C@@]1([H])[C@@]2([H])[C@](O[H])(C([H])([H])O[S]([O-])(=O)=O)C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]4([H])[C@]([H])(O[C@]([H])(C([H])([H])[C@@]4([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[P@](=O)(O[H])OC([H])([H])[H])[C@@]3([H])[C@]2([H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C29H51O12PS.Na/c1-14(2)16(4)18-12-15(3)20-24(40-18)25(41-42(33,34)38-7)21-19-17(8-9-28(20,21)6)27(5)10-11-29(32,13-39-43(35,36)37)26(27)23(31)22(19)30;/h14-26,30-32H,8-13H2,1-7H3,(H,33,34)(H,35,36,37);/q;+1/p-1/t15-,16+,17+,18-,19-,20+,21-,22-,23-,24+,25+,26-,27-,28-,29-;/m1./s1

InChI Key

JOCYNEGMOZEIQK-NSDFBVPQSA-M

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cribrochalina sp.	JEOL database	Fujita, M., et al, Tetrahedron 57, 3885 (2001)

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	1.91	ALOGPS
logP	0.69	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	192.11 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	153.86 m³·mol⁻¹	ChemAxon
Polarizability	67.53 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Fujita, M., et al. (2001). Fujita, M., et al, Tetrahedron 57, 3885 (2001). Tetrahedron.

Showing NP-Card for Haplosamate A (NP0025373)

MOL for NP0025373 (Haplosamate A)

3D MOL for NP0025373 (Haplosamate A)

3D SDF for NP0025373 (Haplosamate A)

3D-SDF for NP0025373 (Haplosamate A)

PDB for NP0025373 (Haplosamate A)

3D PDB for NP0025373 (Haplosamate A)

SMILES for NP0025373 (Haplosamate A)

INCHI for NP0025373 (Haplosamate A)

Structure for NP0025373 (Haplosamate A)

3D Structure for NP0025373 (Haplosamate A)