NP-MRD: Showing NP-Card for Hosenkoside F (NP0140718)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-06-29 21:48:28 UTC

Updated at

2022-06-29 21:48:28 UTC

NP-MRD ID

NP0140718

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hosenkoside F

Description

Hosenkoside F belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Hosenkoside F is found in Impatiens balsamina. Based on a literature review very few articles have been published on Hosenkoside F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223482D          

 66 73  0  0  1  0            999 V2000
    8.0744   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7599    0.1946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2632    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0809    0.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5842    1.3931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2696    2.1558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7729    2.8095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5907    2.7006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9052    1.9379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4019    1.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7230    1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2262    2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0939    3.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4584    3.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519    2.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    0.3035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4389   -0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6211   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066    0.5215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9921    1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743    1.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    0.7394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9856   -0.0233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8033   -0.1323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1179   -0.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823   -0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    0.1946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8533    0.8483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5387    1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    1.0662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5322    0.3035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0290   -0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033    0.5215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3999    1.1752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2358    1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803    1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906    2.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211    0.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -0.0233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1098   -0.7860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6130   -1.4397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4308   -1.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7453   -0.5681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2421    0.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776    0.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -2.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920   -0.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225   -1.6577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8403   -1.7666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1548   -2.5293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6516   -3.1830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1662   -3.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807   -2.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -3.9457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726   -2.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -1.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649    1.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8098    1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6276    1.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  8 13  1  6  0  0  0
  7 14  1  1  0  0  0
  6 15  1  6  0  0  0
 16  2  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  6  0  0  0
 23 26  1  1  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 36 41  1  6  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 47  1  0  0  0  0
 46 48  1  1  0  0  0
 48 49  1  0  0  0  0
 45 50  1  6  0  0  0
 44 51  1  1  0  0  0
 43 52  1  6  0  0  0
 53 52  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 53 58  1  0  0  0  0
 56 59  1  6  0  0  0
 55 60  1  1  0  0  0
 54 61  1  6  0  0  0
 33 62  1  6  0  0  0
 29 63  1  6  0  0  0
 22 64  1  1  0  0  0
 19 65  1  0  0  0  0
 65 66  1  0  0  0  0
 16 66  1  0  0  0  0
M  END

     RDKit          3D

146153  0  0  0  0  0  0  0  0999 V2000
    8.2019   -2.3587   -1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9367   -0.8449   -1.3743 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0418   -0.2042   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2643   -0.4784   -1.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3322    0.0528   -0.4827 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9376    1.0328   -1.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9300    1.7130   -0.5599 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5921    2.6707   -1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6052    3.4023   -0.9143 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9872    0.7746   -0.0347 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8477    1.5323    0.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4188   -0.3622    0.7675 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4584   -1.2591    1.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2954   -0.9884   -0.0148 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6078   -1.8253    0.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5937   -0.6760   -0.7461 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1175    0.7310   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987    0.7427    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181   -0.2949   -0.3749 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1026    0.1101   -1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560    0.7377   -1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    0.1464   -0.3470 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8401    1.1076    0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825   -1.1159    0.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8184   -1.8765    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597   -1.9574    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -0.6872    0.4121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7232   -0.6718    0.2988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2168   -1.8351   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722   -0.7595    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    0.6072    2.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9760    0.9739    1.2468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8261   -0.1222    1.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0293    0.1333    1.8939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9987   -0.5080    3.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0703   -0.0352    3.9342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0748   -0.5949    5.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1523   -0.1170    6.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3788   -0.3328    3.2124 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0886    0.7988    2.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0733   -1.2161    1.9976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3407   -2.3289    2.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1498   -0.3820    1.1143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8857    0.5158    0.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9997    0.2219   -0.9801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6046    1.1796   -1.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6450    0.7226   -3.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1130    0.8849   -3.5993 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4682   -0.0028   -4.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0130    0.8135   -2.3801 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1668    2.0659   -1.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4389   -0.1564   -1.3470 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5137   -1.4158   -1.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381    1.1757   -0.1308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3842    0.7733   -1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073    2.7211   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385    3.1211    0.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    0.6649   -0.3049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5556    0.7546   -1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413    0.7790   -1.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -0.3077   -0.8129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2026   -1.4754   -1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961   -0.6778    0.7689 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4731   -1.7135    1.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -1.5922   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523   -1.3457   -1.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3388   -2.6461   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2467   -2.8258   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0490   -2.5899   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8990   -0.4782   -2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8210    0.8588   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0172   -0.7083    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9343    0.5847    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4380    2.2567    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9731    2.0780   -2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8183    3.3604   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0698    3.9092   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5616    0.3501   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4005    1.7182    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0231   -0.0349    1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5854   -1.8995    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6665   -1.6352   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -2.6469    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5652   -1.1587    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8505    1.2571    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057    1.2421   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924    0.6136    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    1.7724   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -0.7182   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.8881   -2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374    1.8340   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    0.7518   -2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466    1.7825    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    1.8275    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593    0.6378    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466   -1.7509   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120   -2.9338    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -1.4906    2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -2.1122    2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319   -2.8771    0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970    0.1129    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518   -2.5418    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235   -1.5676   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887   -2.4795   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3452   -1.3288    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380   -1.2765    2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376    0.4308    3.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140    1.3467    2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4541    1.8241    1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0866    1.2142    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9793    1.0586    3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2146   -1.7168    5.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1680   -0.3222    5.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8785    0.5804    6.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9866   -0.9504    3.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5439    0.7434    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0059   -1.4963    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6869   -2.7717    3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7718   -1.1463    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4204   -0.7065   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9786    1.3767   -3.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3277   -0.3333   -3.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2084    1.9156   -4.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4241   -0.2666   -4.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9813    0.4036   -2.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8006    2.6116   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0903   -0.1638   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4499   -1.7200   -1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9811    1.6609   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186    0.4889   -2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1151    0.0035   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3245    3.1343   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903    3.0399   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9380    3.4490    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863    1.4013    0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202   -0.0208   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636    1.7317   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    1.7764   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.6847   -2.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -2.4166   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350   -1.2092   -2.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829   -1.5217   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.1812    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -1.2818    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677   -2.0483    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8199   -2.2419   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 32 54  1  0
 54 55  1  6
 54 56  1  0
 56 57  1  0
 54 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  6
 24 63  1  0
 63 64  1  0
 19 65  1  0
 65 66  1  0
 14  5  1  0
 66 16  1  0
 63 19  1  0
 61 22  1  0
 61 27  1  0
 58 28  1  0
 43 34  1  0
 52 45  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
  2 70  1  6
  3 71  1  0
  3 72  1  0
  5 73  1  1
  7 74  1  1
  8 75  1  0
  8 76  1  0
  9 77  1  0
 10 78  1  6
 11 79  1  0
 12 80  1  1
 13 81  1  0
 14 82  1  6
 15 83  1  0
 16 84  1  1
 17 85  1  0
 17 86  1  0
 18 87  1  0
 18 88  1  0
 20 89  1  0
 20 90  1  0
 21 91  1  0
 21 92  1  0
 23 93  1  0
 23 94  1  0
 23 95  1  0
 24 96  1  6
 25 97  1  0
 25 98  1  0
 26 99  1  0
 26100  1  0
 27101  1  1
 29102  1  0
 29103  1  0
 29104  1  0
 30105  1  0
 30106  1  0
 31107  1  0
 31108  1  0
 32109  1  1
 34110  1  1
 36111  1  1
 37112  1  0
 37113  1  0
 38114  1  0
 39115  1  1
 40116  1  0
 41117  1  6
 42118  1  0
 43119  1  6
 45120  1  1
 47121  1  0
 47122  1  0
 48123  1  6
 49124  1  0
 50125  1  6
 51126  1  0
 52127  1  1
 53128  1  0
 55129  1  0
 55130  1  0
 55131  1  0
 56132  1  0
 56133  1  0
 57134  1  0
 58135  1  1
 59136  1  0
 59137  1  0
 60138  1  0
 60139  1  0
 62140  1  0
 62141  1  0
 62142  1  0
 63143  1  1
 64144  1  0
 65145  1  0
 65146  1  0
M  END


  Mrv1652306292223482D          

 66 73  0  0  1  0            999 V2000
    8.0744   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7599    0.1946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2632    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0809    0.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5842    1.3931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2696    2.1558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7729    2.8095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5907    2.7006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9052    1.9379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4019    1.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7230    1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2262    2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0939    3.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4584    3.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519    2.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    0.3035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4389   -0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6211   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066    0.5215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9921    1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743    1.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    0.7394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9856   -0.0233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8033   -0.1323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1179   -0.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823   -0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    0.1946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8533    0.8483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5387    1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    1.0662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5322    0.3035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0290   -0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033    0.5215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3999    1.1752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2358    1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803    1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906    2.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211    0.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -0.0233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1098   -0.7860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6130   -1.4397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4308   -1.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7453   -0.5681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2421    0.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776    0.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -2.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920   -0.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225   -1.6577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8403   -1.7666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1548   -2.5293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6516   -3.1830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1662   -3.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807   -2.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -3.9457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726   -2.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -1.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649    1.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8098    1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6276    1.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  8 13  1  6  0  0  0
  7 14  1  1  0  0  0
  6 15  1  6  0  0  0
 16  2  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  6  0  0  0
 23 26  1  1  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 36 41  1  6  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 47  1  0  0  0  0
 46 48  1  1  0  0  0
 48 49  1  0  0  0  0
 45 50  1  6  0  0  0
 44 51  1  1  0  0  0
 43 52  1  6  0  0  0
 53 52  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 53 58  1  0  0  0  0
 56 59  1  6  0  0  0
 55 60  1  1  0  0  0
 54 61  1  6  0  0  0
 33 62  1  6  0  0  0
 29 63  1  6  0  0  0
 22 64  1  1  0  0  0
 19 65  1  0  0  0  0
 65 66  1  0  0  0  0
 16 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140718

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@H]2O)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C47H80O19/c1-22(18-60-40-37(58)34(55)32(53)26(16-48)63-40)25-8-13-47(21-62-25)15-14-45(4)23(39(47)59)6-7-29-43(2)11-10-30(44(3,20-50)28(43)9-12-46(29,45)5)65-42-38(35(56)33(54)27(17-49)64-42)66-41-36(57)31(52)24(51)19-61-41/h22-42,48-59H,6-21H2,1-5H3/t22-,23-,24-,25-,26-,27-,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-/m1/s1

> <INCHI_KEY>
XSQFDXNJFMCRGJ-AEXYCVCISA-N

> <FORMULA>
C47H80O19

> <MOLECULAR_WEIGHT>
949.138

> <EXACT_MASS>
948.529380356

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      15.072  -1.060   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.485   0.363   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.425   1.584   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      16.951   1.380   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      17.890   2.600   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.303   4.024   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.243   5.244   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.769   5.041   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.356   3.617   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      19.417   2.397   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      21.883   3.414   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      22.822   4.634   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      20.709   6.261   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      17.656   6.668   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      15.777   4.228   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.959   0.567   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.019  -0.654   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.493  -0.450   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.906   0.973   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.319   2.397   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.792   2.600   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.853   1.380   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.440  -0.044   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.966  -0.247   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.553  -1.671   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.500  -1.264   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.974  -1.060   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.387   0.363   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.326   1.584   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.739   3.007   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.212   3.211   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.273   1.990   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.860   0.567   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.921  -0.654   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.394  -0.450   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.193   0.973   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.747   2.194   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.440   3.175   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.897   3.726   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.356   4.623   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.719   1.177   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.659  -0.044   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.072  -1.467   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.011  -2.688   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.538  -2.484   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.125  -1.060   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.185   0.160   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -6.651  -0.857   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.238   0.567   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.477  -3.704   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.424  -4.111   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -0.545  -1.671   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.042  -3.094   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.569  -3.298   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.156  -4.721   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.216  -5.942   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.310  -5.738   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -0.897  -4.315   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       1.803  -7.365   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       3.682  -4.925   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       2.508  -2.077   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       3.447  -0.857   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.265   2.804   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       7.214   2.877   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.845   2.194   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      12.372   1.990   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    8                                                            
CONECT   14    7                                                            
CONECT   15    6                                                            
CONECT   16    2   17   66                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24   65                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   29   64                                             
CONECT   23   22   24   26                                                  
CONECT   24   23   19   25                                                  
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   22   30   63                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   28   34   62                                             
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   32   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   36   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44   52                                                  
CONECT   44   43   45   51                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46   42                                                       
CONECT   48   46   49                                                       
CONECT   49   48                                                            
CONECT   50   45                                                            
CONECT   51   44                                                            
CONECT   52   43   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55   61                                                  
CONECT   55   54   56   60                                                  
CONECT   56   55   57   59                                                  
CONECT   57   56   58                                                       
CONECT   58   57   53                                                       
CONECT   59   56                                                            
CONECT   60   55                                                            
CONECT   61   54                                                            
CONECT   62   33                                                            
CONECT   63   29                                                            
CONECT   64   22                                                            
CONECT   65   19   66                                                       
CONECT   66   65   16                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₈₀O₁₉

Average Mass

949.1380 Da

Monoisotopic Mass

948.52938 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@H]2O)CO1

InChI Identifier

InChI=1S/C47H80O19/c1-22(18-60-40-37(58)34(55)32(53)26(16-48)63-40)25-8-13-47(21-62-25)15-14-45(4)23(39(47)59)6-7-29-43(2)11-10-30(44(3,20-50)28(43)9-12-46(29,45)5)65-42-38(35(56)33(54)27(17-49)64-42)66-41-36(57)31(52)24(51)19-61-41/h22-42,48-59H,6-21H2,1-5H3/t22-,23-,24-,25-,26-,27-,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-/m1/s1

InChI Key

XSQFDXNJFMCRGJ-AEXYCVCISA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Impatiens balsamina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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

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

57620945

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

125181875

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Hosenkoside F (NP0140718)

MOL for NP0140718 (Hosenkoside F)

3D MOL for NP0140718 (Hosenkoside F)

3D SDF for NP0140718 (Hosenkoside F)

3D-SDF for NP0140718 (Hosenkoside F)

PDB for NP0140718 (Hosenkoside F)

3D PDB for NP0140718 (Hosenkoside F)

SMILES for NP0140718 (Hosenkoside F)

INCHI for NP0140718 (Hosenkoside F)

Structure for NP0140718 (Hosenkoside F)

3D Structure for NP0140718 (Hosenkoside F)