NP-MRD: Showing NP-Card for novaeguinoside A (NP0034214)

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Record Information

Version

2.0

Created at

2021-06-20 18:00:28 UTC

Updated at

2021-06-30 00:04:27 UTC

NP-MRD ID

NP0034214

Secondary Accession Numbers

None

Natural Product Identification

Common Name

novaeguinoside A

Provided By

JEOL Database JEOL Logo

Description

Trisodium (3S,6R)-6-[(2S,5S,7S,8S,10S,11S,14R,15R)-8-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-(sulfonatooxy)oxan-2-yl]oxy}-2,15-dimethyl-5-(sulfonatooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(17)-en-14-yl]-2-methylheptan-3-yl sulfate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. novaeguinoside A is found in Culcita novaeguineae. novaeguinoside A was first documented in 2009 (Tang,, H. -F., et al.). Based on a literature review very few articles have been published on trisodium (3S,6R)-6-[(2S,5S,7S,8S,10S,11S,14R,15R)-8-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-(sulfonatooxy)oxan-2-yl]oxy}-2,15-dimethyl-5-(sulfonatooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(17)-en-14-yl]-2-methylheptan-3-yl sulfate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120003D          

108109  0  0  0  0            999 V2000
   -5.9841    5.2313   -1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6660    4.3864   -2.8218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9679    4.1042   -3.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6154    5.0427   -3.7545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2464    5.2833   -3.0891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5787    4.0699   -2.4247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3302    2.8491   -3.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3995    3.2220   -4.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411    1.5893   -2.5082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8635    0.2854   -3.3497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9268   -0.6724   -2.5983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6766    0.0160   -1.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5514   -0.4379   -0.4505 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3296   -1.8639    0.0692 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4465   -2.3505    0.9986 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0567   -3.6426    1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099   -4.7193    0.9040 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6382   -4.7217   -0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -5.7471   -1.1586 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2238   -5.5589   -2.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -7.1481   -0.7132 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8772   -8.0820   -1.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -9.4838   -1.8580 S   0  0  2  0  0  6  0  0  0  0  0  0
    1.4025   -9.0678   -2.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561  -10.0786   -0.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086  -10.1767   -2.3053 O   0  5  0  0  0  1  0  0  0  0  0  0
    1.9918   -7.2467    0.8179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3399   -8.4293    1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -6.0506    1.4914 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5503   -6.1439    2.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014   -1.3732    2.1851 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6197   -1.8895    3.2232 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7360   -0.9680    4.4477 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7994   -1.4666    5.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501   -0.8641    6.7493 S   0  0  1  0  0  6  0  0  0  0  0  0
    4.9048    0.2978    6.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185   -0.5399    7.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099   -1.9594    7.4539 O   0  5  0  0  0  1  0  0  0  0  0  0
    2.9943    0.4791    4.0290 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0051    0.9763    2.9769 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9269    0.0791    1.7081 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2909    0.1737    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.5406    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067    1.7329    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650    2.2682   -0.2635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6689    1.5260   -1.6105 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6075    1.9687   -2.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1110    6.3125   -4.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014    6.6740   -5.7675 S   0  0  1  0  0  6  0  0  0  0  0  0
   -5.6079    8.0429   -5.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008    6.5356   -6.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    5.6830   -6.3588 O   0  5  0  0  0  1  0  0  0  0  0  0
   -1.9126   -1.4860    9.2731 Na  0  3  0  0  0 15  0  0  0  0  0  0
   -3.6597    4.8982   -1.1162 Na  0  3  0  0  0 15  0  0  0  0  0  0
    4.4257   -9.3812   -2.0357 Na  0  3  0  0  0 15  0  0  0  0  0  0
   -5.0968    5.3780   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7363    4.7338   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3765    6.2164   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2810    3.4179   -2.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6736    3.5573   -2.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4578    5.0288   -3.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7758    3.4899   -4.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726    4.3858   -4.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623    5.7092   -3.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3447    6.0783   -2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798    3.7658   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198    4.4150   -2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    2.5846   -3.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    2.3555   -5.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189    3.8834   -5.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122    3.7617   -4.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    1.4364   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    0.4403   -4.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634   -0.1522   -3.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -1.6595   -2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053   -0.8077   -3.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -0.1824   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236   -0.4567   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292   -1.9300    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328   -2.5556   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938   -2.4188    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666   -4.5674    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -5.5959   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -5.6750   -2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -4.5453   -2.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262   -6.2723   -3.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -7.3447   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -7.3230    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -9.1577    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194   -6.1218    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -7.0709    3.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316   -1.3505    2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   -2.0298    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -2.8877    3.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926   -1.0319    5.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.1360    4.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    0.5893    3.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    1.0384    3.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    2.0008    2.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    1.2112    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273   -0.1671    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -0.4205    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    2.4201    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    2.1955    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    3.3345   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    1.7158   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885    1.5137   -3.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    3.0556   -2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
 46 45  1  0  0  0  0
  2  1  1  0  0  0  0
 45 44  1  0  0  0  0
  2  3  1  0  0  0  0
 46 12  1  0  0  0  0
  4 48  1  0  0  0  0
 39 33  1  0  0  0  0
 15 16  1  0  0  0  0
 39 40  1  0  0  0  0
 33 32  1  0  0  0  0
 41 43  1  0  0  0  0
 31 15  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 46  1  0  0  0  0
 15 14  1  0  0  0  0
 33 34  1  0  0  0  0
 21 19  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 29  1  0  0  0  0
 29 27  1  0  0  0  0
 27 21  1  0  0  0  0
 17 16  1  0  0  0  0
 19 20  1  0  0  0  0
 14 13  1  0  0  0  0
 34 35  1  0  0  0  0
 41 42  1  6  0  0  0
 35 38  1  1  0  0  0
 43 13  1  0  0  0  0
 22 23  1  0  0  0  0
 46 47  1  6  0  0  0
 23 26  1  6  0  0  0
 32 31  1  0  0  0  0
 35 36  2  0  0  0  0
  9  7  1  0  0  0  0
 35 37  2  0  0  0  0
 41 40  1  0  0  0  0
 23 24  2  0  0  0  0
  7  6  1  0  0  0  0
 41 31  1  0  0  0  0
  7  8  1  0  0  0  0
 48 49  1  0  0  0  0
 49 52  1  6  0  0  0
  6  5  1  0  0  0  0
 49 50  2  0  0  0  0
 43 44  2  0  0  0  0
 49 51  2  0  0  0  0
  5  4  1  0  0  0  0
 13 12  1  0  0  0  0
 23 25  2  0  0  0  0
 21 22  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 39 96  1  0  0  0  0
 39 97  1  0  0  0  0
 33 95  1  1  0  0  0
 32 93  1  0  0  0  0
 32 94  1  0  0  0  0
 40 98  1  0  0  0  0
 40 99  1  0  0  0  0
 31 92  1  1  0  0  0
 15 81  1  6  0  0  0
 14 79  1  0  0  0  0
 14 80  1  0  0  0  0
 13 78  1  6  0  0  0
 45104  1  0  0  0  0
 45105  1  0  0  0  0
 44103  1  0  0  0  0
 12 77  1  1  0  0  0
 11 75  1  0  0  0  0
 11 76  1  0  0  0  0
 10 73  1  0  0  0  0
 10 74  1  0  0  0  0
  9 72  1  1  0  0  0
 42100  1  0  0  0  0
 42101  1  0  0  0  0
 42102  1  0  0  0  0
 47106  1  0  0  0  0
 47107  1  0  0  0  0
 47108  1  0  0  0  0
  7 68  1  6  0  0  0
  6 66  1  0  0  0  0
  6 67  1  0  0  0  0
  8 69  1  0  0  0  0
  8 70  1  0  0  0  0
  8 71  1  0  0  0  0
  5 64  1  0  0  0  0
  5 65  1  0  0  0  0
  4 63  1  6  0  0  0
  2 59  1  1  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  3 60  1  0  0  0  0
  3 61  1  0  0  0  0
  3 62  1  0  0  0  0
 21 87  1  6  0  0  0
 17 82  1  6  0  0  0
 28 89  1  0  0  0  0
 27 88  1  1  0  0  0
 19 83  1  6  0  0  0
 20 84  1  0  0  0  0
 20 85  1  0  0  0  0
 20 86  1  0  0  0  0
 30 91  1  0  0  0  0
 29 90  1  1  0  0  0
M  CHG  6  26  -1  38  -1  52  -1  53   1  54   1  55   1
M  END

     RDKit          3D

108109  0  0  0  0  0  0  0  0999 V2000
   -5.9841    5.2313   -1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6660    4.3864   -2.8218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9679    4.1042   -3.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6154    5.0427   -3.7545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2464    5.2833   -3.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787    4.0699   -2.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302    2.8491   -3.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3995    3.2220   -4.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411    1.5893   -2.5082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8635    0.2854   -3.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268   -0.6724   -2.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766    0.0160   -1.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5514   -0.4379   -0.4505 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3296   -1.8639    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -2.3505    0.9986 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0567   -3.6426    1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099   -4.7193    0.9040 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6382   -4.7217   -0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -5.7471   -1.1586 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2238   -5.5589   -2.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -7.1481   -0.7132 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8772   -8.0820   -1.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -9.4838   -1.8580 S   0  0  2  0  0  6  0  0  0  0  0  0
    1.4025   -9.0678   -2.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561  -10.0786   -0.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086  -10.1767   -2.3053 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.9918   -7.2467    0.8179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3399   -8.4293    1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -6.0506    1.4914 C   0  0  1  0  0  0  0  0  0  0  0  0
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  4  2  1  0
 46 45  1  0
  2  1  1  0
 45 44  1  0
  2  3  1  0
 46 12  1  0
  4 48  1  0
 39 33  1  0
 15 16  1  0
 39 40  1  0
 33 32  1  0
 41 43  1  0
 31 15  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9 46  1  0
 15 14  1  0
 33 34  1  0
 21 19  1  0
 19 18  1  0
 18 17  1  0
 17 29  1  0
 29 27  1  0
 27 21  1  0
 17 16  1  0
 19 20  1  0
 14 13  1  0
 34 35  1  0
 41 42  1  6
 35 38  1  1
 43 13  1  0
 22 23  1  0
 46 47  1  6
 23 26  1  6
 32 31  1  0
 35 36  2  0
  9  7  1  0
 35 37  2  0
 41 40  1  0
 23 24  2  0
  7  6  1  0
 41 31  1  0
  7  8  1  0
 48 49  1  0
 49 52  1  6
  6  5  1  0
 49 50  2  0
 43 44  2  0
 49 51  2  0
  5  4  1  0
 13 12  1  0
 23 25  2  0
 21 22  1  0
 27 28  1  0
 29 30  1  0
 39 96  1  0
 39 97  1  0
 33 95  1  1
 32 93  1  0
 32 94  1  0
 40 98  1  0
 40 99  1  0
 31 92  1  1
 15 81  1  6
 14 79  1  0
 14 80  1  0
 13 78  1  6
 45104  1  0
 45105  1  0
 44103  1  0
 12 77  1  1
 11 75  1  0
 11 76  1  0
 10 73  1  0
 10 74  1  0
  9 72  1  1
 42100  1  0
 42101  1  0
 42102  1  0
 47106  1  0
 47107  1  0
 47108  1  0
  7 68  1  6
  6 66  1  0
  6 67  1  0
  8 69  1  0
  8 70  1  0
  8 71  1  0
  5 64  1  0
  5 65  1  0
  4 63  1  6
  2 59  1  1
  1 56  1  0
  1 57  1  0
  1 58  1  0
  3 60  1  0
  3 61  1  0
  3 62  1  0
 21 87  1  6
 17 82  1  6
 28 89  1  0
 27 88  1  1
 19 83  1  6
 20 84  1  0
 20 85  1  0
 20 86  1  0
 30 91  1  0
 29 90  1  1
M  CHG  6  26  -1  38  -1  52  -1  53   1  54   1  55   1
M  END


  Mrv1652306202120003D          

108109  0  0  0  0            999 V2000
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    2.5191   -4.5453   -2.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262   -6.2723   -3.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -7.3447   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -7.3230    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -9.1577    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194   -6.1218    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -7.0709    3.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316   -1.3505    2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   -2.0298    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -2.8877    3.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926   -1.0319    5.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.1360    4.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    0.5893    3.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    1.0384    3.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    2.0008    2.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    1.2112    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273   -0.1671    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -0.4205    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    2.4201    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    2.1955    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    3.3345   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    1.7158   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885    1.5137   -3.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    3.0556   -2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
 46 45  1  0  0  0  0
  2  1  1  0  0  0  0
 45 44  1  0  0  0  0
  2  3  1  0  0  0  0
 46 12  1  0  0  0  0
  4 48  1  0  0  0  0
 39 33  1  0  0  0  0
 15 16  1  0  0  0  0
 39 40  1  0  0  0  0
 33 32  1  0  0  0  0
 41 43  1  0  0  0  0
 31 15  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 46  1  0  0  0  0
 15 14  1  0  0  0  0
 33 34  1  0  0  0  0
 21 19  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 29  1  0  0  0  0
 29 27  1  0  0  0  0
 27 21  1  0  0  0  0
 17 16  1  0  0  0  0
 19 20  1  0  0  0  0
 14 13  1  0  0  0  0
 34 35  1  0  0  0  0
 41 42  1  6  0  0  0
 35 38  1  1  0  0  0
 43 13  1  0  0  0  0
 22 23  1  0  0  0  0
 46 47  1  6  0  0  0
 23 26  1  6  0  0  0
 32 31  1  0  0  0  0
 35 36  2  0  0  0  0
  9  7  1  0  0  0  0
 35 37  2  0  0  0  0
 41 40  1  0  0  0  0
 23 24  2  0  0  0  0
  7  6  1  0  0  0  0
 41 31  1  0  0  0  0
  7  8  1  0  0  0  0
 48 49  1  0  0  0  0
 49 52  1  6  0  0  0
  6  5  1  0  0  0  0
 49 50  2  0  0  0  0
 43 44  2  0  0  0  0
 49 51  2  0  0  0  0
  5  4  1  0  0  0  0
 13 12  1  0  0  0  0
 23 25  2  0  0  0  0
 21 22  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 39 96  1  0  0  0  0
 39 97  1  0  0  0  0
 33 95  1  1  0  0  0
 32 93  1  0  0  0  0
 32 94  1  0  0  0  0
 40 98  1  0  0  0  0
 40 99  1  0  0  0  0
 31 92  1  1  0  0  0
 15 81  1  6  0  0  0
 14 79  1  0  0  0  0
 14 80  1  0  0  0  0
 13 78  1  6  0  0  0
 45104  1  0  0  0  0
 45105  1  0  0  0  0
 44103  1  0  0  0  0
 12 77  1  1  0  0  0
 11 75  1  0  0  0  0
 11 76  1  0  0  0  0
 10 73  1  0  0  0  0
 10 74  1  0  0  0  0
  9 72  1  1  0  0  0
 42100  1  0  0  0  0
 42101  1  0  0  0  0
 42102  1  0  0  0  0
 47106  1  0  0  0  0
 47107  1  0  0  0  0
 47108  1  0  0  0  0
  7 68  1  6  0  0  0
  6 66  1  0  0  0  0
  6 67  1  0  0  0  0
  8 69  1  0  0  0  0
  8 70  1  0  0  0  0
  8 71  1  0  0  0  0
  5 64  1  0  0  0  0
  5 65  1  0  0  0  0
  4 63  1  6  0  0  0
  2 59  1  1  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  3 60  1  0  0  0  0
  3 61  1  0  0  0  0
  3 62  1  0  0  0  0
 21 87  1  6  0  0  0
 17 82  1  6  0  0  0
 28 89  1  0  0  0  0
 27 88  1  1  0  0  0
 19 83  1  6  0  0  0
 20 84  1  0  0  0  0
 20 85  1  0  0  0  0
 20 86  1  0  0  0  0
 30 91  1  0  0  0  0
 29 90  1  1  0  0  0
M  CHG  6  26  -1  38  -1  52  -1  53   1  54   1  55   1
M  END
> <DATABASE_ID>
NP0034214

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[Na+].[Na+].[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])C([H])([H])[C@]3([H])C(=C([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]34[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@]23[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[S]([O-])(=O)=O)[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H56O16S3.3Na/c1-17(2)26(48-51(39,40)41)10-7-18(3)22-8-9-23-21-16-27(46-31-29(35)28(34)30(19(4)45-31)49-52(42,43)44)25-15-20(47-50(36,37)38)11-13-33(25,6)24(21)12-14-32(22,23)5;;;/h12,17-23,25-31,34-35H,7-11,13-16H2,1-6H3,(H,36,37,38)(H,39,40,41)(H,42,43,44);;;/q;3*+1/p-3/t18-,19-,20+,21+,22-,23+,25-,26+,27+,28-,29-,30-,31+,32-,33-;;;/m1.../s1

> <INCHI_KEY>
KWQYTDNTVJVMSP-TVTIKWFQSA-K

> <FORMULA>
C33H53Na3O16S3

> <MOLECULAR_WEIGHT>
870.92

> <EXACT_MASS>
870.21888199

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
80.83268359211651

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trisodium (3S,6R)-6-[(2S,5S,7S,8S,10S,11S,14R,15R)-8-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-(sulfooxy)oxan-2-yl]oxy}-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-14-yl]-2-methylheptan-3-yl sulfate

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
-0.48490306394083954

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.5398783468661579

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0926050769860156

> <JCHEM_PKA_STRONGEST_BASIC>
-3.71084143862974

> <JCHEM_POLAR_SURFACE_AREA>
258.21

> <JCHEM_REFRACTIVITY>
181.28140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trisodium (3S,6R)-6-[(2S,5S,7S,8S,10S,11S,14R,15R)-8-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-(sulfooxy)oxan-2-yl]oxy}-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-14-yl]-2-methylheptan-3-yl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108109  0  0  0  0  0  0  0  0999 V2000
   -5.9841    5.2313   -1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6660    4.3864   -2.8218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9679    4.1042   -3.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6154    5.0427   -3.7545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2464    5.2833   -3.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787    4.0699   -2.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302    2.8491   -3.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3995    3.2220   -4.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411    1.5893   -2.5082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8635    0.2854   -3.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268   -0.6724   -2.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766    0.0160   -1.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5514   -0.4379   -0.4505 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3296   -1.8639    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -2.3505    0.9986 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0567   -3.6426    1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099   -4.7193    0.9040 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6382   -4.7217   -0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -5.7471   -1.1586 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2238   -5.5589   -2.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -7.1481   -0.7132 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8772   -8.0820   -1.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -9.4838   -1.8580 S   0  0  2  0  0  6  0  0  0  0  0  0
    1.4025   -9.0678   -2.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561  -10.0786   -0.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086  -10.1767   -2.3053 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.9918   -7.2467    0.8179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3399   -8.4293    1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -6.0506    1.4914 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5503   -6.1439    2.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014   -1.3732    2.1851 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6197   -1.8895    3.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360   -0.9680    4.4477 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7994   -1.4666    5.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501   -0.8641    6.7493 S   0  0  1  0  0  6  0  0  0  0  0  0
    4.9048    0.2978    6.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185   -0.5399    7.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099   -1.9594    7.4539 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.9943    0.4791    4.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    0.9763    2.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269    0.0791    1.7081 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2909    0.1737    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.5406    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067    1.7329    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650    2.2682   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    1.5260   -1.6105 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6075    1.9687   -2.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1110    6.3125   -4.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014    6.6740   -5.7675 S   0  0  1  0  0  6  0  0  0  0  0  0
   -5.6079    8.0429   -5.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008    6.5356   -6.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    5.6830   -6.3588 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.9126   -1.4860    9.2731 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -3.6597    4.8982   -1.1162 Na  0  0  0  0  0 15  0  0  0  0  0  0
    4.4257   -9.3812   -2.0357 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -5.0968    5.3780   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7363    4.7338   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3765    6.2164   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2810    3.4179   -2.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6736    3.5573   -2.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4578    5.0288   -3.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7758    3.4899   -4.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726    4.3858   -4.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623    5.7092   -3.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3447    6.0783   -2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798    3.7658   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198    4.4150   -2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    2.5846   -3.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    2.3555   -5.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189    3.8834   -5.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122    3.7617   -4.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    1.4364   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    0.4403   -4.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634   -0.1522   -3.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -1.6595   -2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053   -0.8077   -3.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -0.1824   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236   -0.4567   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292   -1.9300    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328   -2.5556   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938   -2.4188    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666   -4.5674    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -5.5959   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5191   -4.5453   -2.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262   -6.2723   -3.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -7.3447   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -7.3230    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -9.1577    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194   -6.1218    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -7.0709    3.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316   -1.3505    2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   -2.0298    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -2.8877    3.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926   -1.0319    5.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.1360    4.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    0.5893    3.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    1.0384    3.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    2.0008    2.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    1.2112    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273   -0.1671    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -0.4205    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    2.4201    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    2.1955    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    3.3345   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    1.7158   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885    1.5137   -3.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    3.0556   -2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0
 46 45  1  0
  2  1  1  0
 45 44  1  0
  2  3  1  0
 46 12  1  0
  4 48  1  0
 39 33  1  0
 15 16  1  0
 39 40  1  0
 33 32  1  0
 41 43  1  0
 31 15  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9 46  1  0
 15 14  1  0
 33 34  1  0
 21 19  1  0
 19 18  1  0
 18 17  1  0
 17 29  1  0
 29 27  1  0
 27 21  1  0
 17 16  1  0
 19 20  1  0
 14 13  1  0
 34 35  1  0
 41 42  1  6
 35 38  1  1
 43 13  1  0
 22 23  1  0
 46 47  1  6
 23 26  1  6
 32 31  1  0
 35 36  2  0
  9  7  1  0
 35 37  2  0
 41 40  1  0
 23 24  2  0
  7  6  1  0
 41 31  1  0
  7  8  1  0
 48 49  1  0
 49 52  1  6
  6  5  1  0
 49 50  2  0
 43 44  2  0
 49 51  2  0
  5  4  1  0
 13 12  1  0
 23 25  2  0
 21 22  1  0
 27 28  1  0
 29 30  1  0
 39 96  1  0
 39 97  1  0
 33 95  1  1
 32 93  1  0
 32 94  1  0
 40 98  1  0
 40 99  1  0
 31 92  1  1
 15 81  1  6
 14 79  1  0
 14 80  1  0
 13 78  1  6
 45104  1  0
 45105  1  0
 44103  1  0
 12 77  1  1
 11 75  1  0
 11 76  1  0
 10 73  1  0
 10 74  1  0
  9 72  1  1
 42100  1  0
 42101  1  0
 42102  1  0
 47106  1  0
 47107  1  0
 47108  1  0
  7 68  1  6
  6 66  1  0
  6 67  1  0
  8 69  1  0
  8 70  1  0
  8 71  1  0
  5 64  1  0
  5 65  1  0
  4 63  1  6
  2 59  1  1
  1 56  1  0
  1 57  1  0
  1 58  1  0
  3 60  1  0
  3 61  1  0
  3 62  1  0
 21 87  1  6
 17 82  1  6
 28 89  1  0
 27 88  1  1
 19 83  1  6
 20 84  1  0
 20 85  1  0
 20 86  1  0
 30 91  1  0
 29 90  1  1
M  CHG  6  26  -1  38  -1  52  -1  53   1  54   1  55   1
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.984   5.231  -1.584  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.666   4.386  -2.822  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.968   4.104  -3.581  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.615   5.043  -3.755  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.246   5.283  -3.089  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.579   4.070  -2.425  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.330   2.849  -3.338  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.399   3.222  -4.497  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.941   1.589  -2.508  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.863   0.285  -3.350  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.927  -0.672  -2.598  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.677   0.016  -1.262  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.551  -0.438  -0.451  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.330  -1.864   0.069  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.446  -2.350   0.999  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.057  -3.643   1.484  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.810  -4.719   0.904  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.638  -4.722  -0.515  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.397  -5.747  -1.159  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.224  -5.559  -2.664  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.952  -7.148  -0.713  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.877  -8.082  -1.266  0.00  0.00           O+0
HETATM   23  S   UNK     0       2.307  -9.484  -1.858  0.00  0.00           S+0
HETATM   24  O   UNK     0       1.403  -9.068  -2.922  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.656 -10.079  -0.693  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.509 -10.177  -2.305  0.00  0.00           O-1
HETATM   27  C   UNK     0       1.992  -7.247   0.818  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.340  -8.429   1.324  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.307  -6.051   1.491  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.550  -6.144   2.907  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.601  -1.373   2.185  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.620  -1.890   3.223  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.736  -0.968   4.448  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.799  -1.467   5.252  0.00  0.00           O+0
HETATM   35  S   UNK     0       4.050  -0.864   6.749  0.00  0.00           S+0
HETATM   36  O   UNK     0       4.905   0.298   6.516  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.719  -0.540   7.254  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.710  -1.959   7.454  0.00  0.00           O-1
HETATM   39  C   UNK     0       2.994   0.479   4.029  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.005   0.976   2.977  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.927   0.079   1.708  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.291   0.174   0.973  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.844   0.541   0.698  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.207   1.733   0.766  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.765   2.268  -0.264  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.669   1.526  -1.611  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.608   1.969  -2.357  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.111   6.313  -4.176  0.00  0.00           O+0
HETATM   49  S   UNK     0      -5.101   6.674  -5.768  0.00  0.00           S+0
HETATM   50  O   UNK     0      -5.608   8.043  -5.806  0.00  0.00           O+0
HETATM   51  O   UNK     0      -3.701   6.536  -6.155  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.996   5.683  -6.359  0.00  0.00           O-1
HETATM   53 Na   UNK     0      -1.913  -1.486   9.273  0.00  0.00          Na+1
HETATM   54 Na   UNK     0      -3.660   4.898  -1.116  0.00  0.00          Na+1
HETATM   55 Na   UNK     0       4.426  -9.381  -2.036  0.00  0.00          Na+1
HETATM   56  H   UNK     0      -5.097   5.378  -0.961  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.736   4.734  -0.962  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.377   6.216  -1.857  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.281   3.418  -2.482  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.674   3.557  -2.946  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.458   5.029  -3.904  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.776   3.490  -4.467  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.473   4.386  -4.622  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.562   5.709  -3.833  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.345   6.078  -2.338  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.180   3.766  -1.560  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.620   4.415  -2.022  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.290   2.585  -3.802  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.074   2.356  -5.076  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.919   3.883  -5.200  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.512   3.762  -4.159  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.797   1.436  -1.830  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.481   0.440  -4.361  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.863  -0.152  -3.451  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.383  -1.660  -2.474  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.005  -0.808  -3.159  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.567  -0.182  -0.641  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.424  -0.457  -1.115  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.629  -1.930   0.603  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.233  -2.556  -0.776  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.394  -2.419   0.450  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.867  -4.567   1.161  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.461  -5.596  -0.930  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.174  -5.675  -2.953  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.519  -4.545  -2.956  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.826  -6.272  -3.233  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.928  -7.345  -1.058  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.032  -7.323   1.159  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.484  -9.158   0.667  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.219  -6.122   1.362  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.330  -7.071   3.127  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.632  -1.351   2.708  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.606  -2.030   2.763  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.330  -2.888   3.576  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.793  -1.032   5.004  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.922   1.136   4.904  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.026   0.589   3.675  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.014   1.038   3.446  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.292   2.001   2.707  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.504   1.211   0.687  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.127  -0.167   1.589  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.322  -0.421   0.055  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.397   2.420   1.585  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.776   2.196   0.156  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.558   3.334  -0.403  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.523   1.716  -1.815  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.689   1.514  -3.349  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.626   3.056  -2.481  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    4    1    3   59                                             
CONECT    3    2   60   61   62                                             
CONECT    4    2   48    5   63                                             
CONECT    5    6    4   64   65                                             
CONECT    6    7    5   66   67                                             
CONECT    7    9    6    8   68                                             
CONECT    8    7   69   70   71                                             
CONECT    9   10   46    7   72                                             
CONECT   10   11    9   73   74                                             
CONECT   11   12   10   75   76                                             
CONECT   12   46   11   13   77                                             
CONECT   13   14   43   12   78                                             
CONECT   14   15   13   79   80                                             
CONECT   15   16   31   14   81                                             
CONECT   16   15   17                                                       
CONECT   17   18   29   16   82                                             
CONECT   18   19   17                                                       
CONECT   19   21   18   20   83                                             
CONECT   20   19   84   85   86                                             
CONECT   21   19   27   22   87                                             
CONECT   22   23   21                                                       
CONECT   23   22   26   24   25                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   29   21   28   88                                             
CONECT   28   27   89                                                       
CONECT   29   17   27   30   90                                             
CONECT   30   29   91                                                       
CONECT   31   15   32   41   92                                             
CONECT   32   33   31   93   94                                             
CONECT   33   39   32   34   95                                             
CONECT   34   33   35                                                       
CONECT   35   34   38   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   33   40   96   97                                             
CONECT   40   39   41   98   99                                             
CONECT   41   43   42   40   31                                             
CONECT   42   41  100  101  102                                             
CONECT   43   41   13   44                                                  
CONECT   44   45   43  103                                                  
CONECT   45   46   44  104  105                                             
CONECT   46   45   12    9   47                                             
CONECT   47   46  106  107  108                                             
CONECT   48    4   49                                                       
CONECT   49   48   52   50   51                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    6                                                            
CONECT   68    7                                                            
CONECT   69    8                                                            
CONECT   70    8                                                            
CONECT   71    8                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   10                                                            
CONECT   75   11                                                            
CONECT   76   11                                                            
CONECT   77   12                                                            
CONECT   78   13                                                            
CONECT   79   14                                                            
CONECT   80   14                                                            
CONECT   81   15                                                            
CONECT   82   17                                                            
CONECT   83   19                                                            
CONECT   84   20                                                            
CONECT   85   20                                                            
CONECT   86   20                                                            
CONECT   87   21                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   32                                                            
CONECT   95   33                                                            
CONECT   96   39                                                            
CONECT   97   39                                                            
CONECT   98   40                                                            
CONECT   99   40                                                            
CONECT  100   42                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
CONECT  103   44                                                            
CONECT  104   45                                                            
CONECT  105   45                                                            
CONECT  106   47                                                            
CONECT  107   47                                                            
CONECT  108   47                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  218    0
END

RDKit          3D

108109  0  0  0  0  0  0  0  0999 V2000
   -5.9841    5.2313   -1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6660    4.3864   -2.8218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9679    4.1042   -3.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6154    5.0427   -3.7545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2464    5.2833   -3.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787    4.0699   -2.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302    2.8491   -3.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3995    3.2220   -4.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411    1.5893   -2.5082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8635    0.2854   -3.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268   -0.6724   -2.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766    0.0160   -1.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5514   -0.4379   -0.4505 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3296   -1.8639    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -2.3505    0.9986 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0567   -3.6426    1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099   -4.7193    0.9040 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6382   -4.7217   -0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -5.7471   -1.1586 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2238   -5.5589   -2.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -7.1481   -0.7132 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8772   -8.0820   -1.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -9.4838   -1.8580 S   0  0  2  0  0  6  0  0  0  0  0  0
    1.4025   -9.0678   -2.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561  -10.0786   -0.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086  -10.1767   -2.3053 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.9918   -7.2467    0.8179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3399   -8.4293    1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -6.0506    1.4914 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5503   -6.1439    2.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014   -1.3732    2.1851 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6197   -1.8895    3.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360   -0.9680    4.4477 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7994   -1.4666    5.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501   -0.8641    6.7493 S   0  0  1  0  0  6  0  0  0  0  0  0
    4.9048    0.2978    6.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185   -0.5399    7.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099   -1.9594    7.4539 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.9943    0.4791    4.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    0.9763    2.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269    0.0791    1.7081 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2909    0.1737    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.5406    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067    1.7329    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650    2.2682   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    1.5260   -1.6105 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6075    1.9687   -2.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1110    6.3125   -4.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014    6.6740   -5.7675 S   0  0  1  0  0  6  0  0  0  0  0  0
   -5.6079    8.0429   -5.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008    6.5356   -6.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    5.6830   -6.3588 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.9126   -1.4860    9.2731 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -3.6597    4.8982   -1.1162 Na  0  0  0  0  0 15  0  0  0  0  0  0
    4.4257   -9.3812   -2.0357 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -5.0968    5.3780   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7363    4.7338   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3765    6.2164   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2810    3.4179   -2.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6736    3.5573   -2.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4578    5.0288   -3.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7758    3.4899   -4.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726    4.3858   -4.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623    5.7092   -3.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3447    6.0783   -2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798    3.7658   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198    4.4150   -2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    2.5846   -3.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    2.3555   -5.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189    3.8834   -5.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122    3.7617   -4.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    1.4364   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    0.4403   -4.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634   -0.1522   -3.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -1.6595   -2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053   -0.8077   -3.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -0.1824   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236   -0.4567   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292   -1.9300    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328   -2.5556   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938   -2.4188    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666   -4.5674    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -5.5959   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -5.6750   -2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -4.5453   -2.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262   -6.2723   -3.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -7.3447   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -7.3230    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -9.1577    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194   -6.1218    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -7.0709    3.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316   -1.3505    2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   -2.0298    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -2.8877    3.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926   -1.0319    5.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.1360    4.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    0.5893    3.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    1.0384    3.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    2.0008    2.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    1.2112    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273   -0.1671    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -0.4205    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    2.4201    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    2.1955    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    3.3345   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    1.7158   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885    1.5137   -3.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    3.0556   -2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0
 46 45  1  0
  2  1  1  0
 45 44  1  0
  2  3  1  0
 46 12  1  0
  4 48  1  0
 39 33  1  0
 15 16  1  0
 39 40  1  0
 33 32  1  0
 41 43  1  0
 31 15  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9 46  1  0
 15 14  1  0
 33 34  1  0
 21 19  1  0
 19 18  1  0
 18 17  1  0
 17 29  1  0
 29 27  1  0
 27 21  1  0
 17 16  1  0
 19 20  1  0
 14 13  1  0
 34 35  1  0
 41 42  1  6
 35 38  1  1
 43 13  1  0
 22 23  1  0
 46 47  1  6
 23 26  1  6
 32 31  1  0
 35 36  2  0
  9  7  1  0
 35 37  2  0
 41 40  1  0
 23 24  2  0
  7  6  1  0
 41 31  1  0
  7  8  1  0
 48 49  1  0
 49 52  1  6
  6  5  1  0
 49 50  2  0
 43 44  2  0
 49 51  2  0
  5  4  1  0
 13 12  1  0
 23 25  2  0
 21 22  1  0
 27 28  1  0
 29 30  1  0
 39 96  1  0
 39 97  1  0
 33 95  1  1
 32 93  1  0
 32 94  1  0
 40 98  1  0
 40 99  1  0
 31 92  1  1
 15 81  1  6
 14 79  1  0
 14 80  1  0
 13 78  1  6
 45104  1  0
 45105  1  0
 44103  1  0
 12 77  1  1
 11 75  1  0
 11 76  1  0
 10 73  1  0
 10 74  1  0
  9 72  1  1
 42100  1  0
 42101  1  0
 42102  1  0
 47106  1  0
 47107  1  0
 47108  1  0
  7 68  1  6
  6 66  1  0
  6 67  1  0
  8 69  1  0
  8 70  1  0
  8 71  1  0
  5 64  1  0
  5 65  1  0
  4 63  1  6
  2 59  1  1
  1 56  1  0
  1 57  1  0
  1 58  1  0
  3 60  1  0
  3 61  1  0
  3 62  1  0
 21 87  1  6
 17 82  1  6
 28 89  1  0
 27 88  1  1
 19 83  1  6
 20 84  1  0
 20 85  1  0
 20 86  1  0
 30 91  1  0
 29 90  1  1
M  CHG  6  26  -1  38  -1  52  -1  53   1  54   1  55   1
M  END

View in JSmol

Synonyms

Value	Source
Trisodium (3S,6R)-6-[(2S,5S,7S,8S,10S,11S,14R,15R)-8-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-(sulfonatooxy)oxan-2-yl]oxy}-2,15-dimethyl-5-(sulfonatooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-14-yl]-2-methylheptan-3-yl sulfuric acid	Generator
Trisodium (3S,6R)-6-[(2S,5S,7S,8S,10S,11S,14R,15R)-8-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-(sulphonatooxy)oxan-2-yl]oxy}-2,15-dimethyl-5-(sulphonatooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-14-yl]-2-methylheptan-3-yl sulphate	Generator
Trisodium (3S,6R)-6-[(2S,5S,7S,8S,10S,11S,14R,15R)-8-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-(sulphonatooxy)oxan-2-yl]oxy}-2,15-dimethyl-5-(sulphonatooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-14-yl]-2-methylheptan-3-yl sulphuric acid	Generator

Chemical Formula

C₃₃H₅₃Na₃O₁₆S₃

Average Mass

870.9200 Da

Monoisotopic Mass

870.21888 Da

IUPAC Name

trisodium (3S,6R)-6-[(2S,5S,7S,8S,10S,11S,14R,15R)-8-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-(sulfooxy)oxan-2-yl]oxy}-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-14-yl]-2-methylheptan-3-yl sulfate

Traditional Name

CAS Registry Number

Not Available

SMILES

[Na+].[Na+].[Na+].[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])C([H])([H])[C@]3([H])C(=C([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]34[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@]23[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[S]([O-])(=O)=O)[C@]1([H])O[H]

InChI Identifier

InChI=1S/C33H56O16S3.3Na/c1-17(2)26(48-51(39,40)41)10-7-18(3)22-8-9-23-21-16-27(46-31-29(35)28(34)30(19(4)45-31)49-52(42,43)44)25-15-20(47-50(36,37)38)11-13-33(25,6)24(21)12-14-32(22,23)5;;;/h12,17-23,25-31,34-35H,7-11,13-16H2,1-6H3,(H,36,37,38)(H,39,40,41)(H,42,43,44);;;/q;3*+1/p-3/t18-,19-,20+,21+,22-,23+,25-,26+,27+,28-,29-,30-,31+,32-,33-;;;/m1.../s1

InChI Key

KWQYTDNTVJVMSP-TVTIKWFQSA-K

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
Culcita novaeguineae	JEOL database	Tang,, H. -F., et al, J. Nat. Prod. 72, 284 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Cholane-skeleton
Bile acid, alcohol, or derivatives
Sulfated steroid skeleton
Diterpenoid
Steroid
Glycosyl compound
O-glycosyl compound
Monosaccharide sulfate
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Monosaccharide
Organic sulfuric acid or derivatives
1,2-diol
Secondary alcohol
Organoheterocyclic compound
Organic alkali metal salt
Oxacycle
Acetal
Organic sodium salt
Organic salt
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organic cation
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.73	ALOGPS
logP	-0.48	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	258.21 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	181.28 m³·mol⁻¹	ChemAxon
Polarizability	80.83 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29213987

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25243672

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tang,, H. -F., et al. (2009). Tang,, H. -F., et al, J. Nat. Prod. 72, 284 (2009). J. Nat. Prod..

Showing NP-Card for novaeguinoside A (NP0034214)

MOL for NP0034214 (novaeguinoside A)

3D MOL for NP0034214 (novaeguinoside A)

3D SDF for NP0034214 (novaeguinoside A)

3D-SDF for NP0034214 (novaeguinoside A)

PDB for NP0034214 (novaeguinoside A)

3D PDB for NP0034214 (novaeguinoside A)

SMILES for NP0034214 (novaeguinoside A)

INCHI for NP0034214 (novaeguinoside A)

Structure for NP0034214 (novaeguinoside A)

3D Structure for NP0034214 (novaeguinoside A)