NP-MRD: Showing NP-Card for scorzoneric acid (NP0033020)

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Record Information

Version

2.0

Created at

2021-06-19 23:40:44 UTC

Updated at

2021-06-30 00:02:33 UTC

NP-MRD ID

NP0033020

Secondary Accession Numbers

None

Natural Product Identification

Common Name

scorzoneric acid

Provided By

JEOL Database JEOL Logo

Description

Scorzoneric acid, also known as scorzonerate, belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. scorzoneric acid is found in Scorzonera divaricata and Scorzonera pseudodivaricata. scorzoneric acid was first documented in 2007 (PMID: 17542634). Based on a literature review very few articles have been published on scorzoneric acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101403D          

 77 79  0  0  0  0            999 V2000
    4.0396    5.2214   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213    4.7106   -1.3068 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3886    4.2718   -2.7532 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9388    3.8613   -3.0361 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4842    2.5878   -2.3234 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1385    1.3394   -2.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    1.2468   -3.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918    0.2927   -2.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -0.9975   -2.3836 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4703   -1.8393   -1.0845 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5049   -1.3274   -0.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -0.5349    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -0.8790    1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -0.0145    2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045   -0.4026    3.5905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8373   -0.4417    2.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939    0.0294    1.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193   -1.0420    3.5957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8320   -2.5137    3.9611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4871   -3.4035    2.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704   -3.5397    1.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445   -4.3590    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362   -5.0430    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -5.8225   -0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507   -4.9328    1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -4.1178    2.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    1.1807    2.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692    1.9959    3.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538    1.5046    2.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086    2.7557    2.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222    3.5815    3.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    2.9120    1.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.6381    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -3.2165   -1.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227   -3.8256   -2.2195 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1352   -5.3239   -2.2660 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0995   -5.8484   -0.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306   -3.1752   -3.5935 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0189   -3.7636   -4.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -1.6734   -3.4866 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8854   -1.1330   -4.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453    6.0785   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    5.5404   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    4.4389   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    3.8745   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    5.5035   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723    3.4536   -3.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395    5.1060   -3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    3.7341   -4.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739    4.6839   -2.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767    2.6560   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962    2.4698   -2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -0.8416   -2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -1.7850   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235   -1.8231    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859   -1.3909    4.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    0.2801    4.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -0.4473    4.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088   -0.9182    2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -2.6044    4.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -2.8913    4.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -3.0104    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305   -4.4614   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -6.0659   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   -5.4837    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825   -4.0501    3.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    2.8053    3.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    3.7614    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    0.8711    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -3.7015   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056   -5.8735   -2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389   -5.5126   -2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457   -5.2953   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -3.3158   -4.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219   -3.1648   -5.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282   -1.5076   -3.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344   -0.2198   -4.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 13 14  2  0  0  0  0
  2  1  1  0  0  0  0
 14 27  1  0  0  0  0
  5  4  1  0  0  0  0
 27 29  2  0  0  0  0
  6  8  1  0  0  0  0
 29 33  1  0  0  0  0
 33 12  2  0  0  0  0
 27 28  1  0  0  0  0
  4  3  1  0  0  0  0
 29 30  1  0  0  0  0
 10  9  1  0  0  0  0
 30 32  1  0  0  0  0
  9 40  1  0  0  0  0
 36 37  1  0  0  0  0
 40 38  1  0  0  0  0
 30 31  2  0  0  0  0
 38 35  1  0  0  0  0
 14 15  1  0  0  0  0
 35 34  1  0  0  0  0
 15 16  1  0  0  0  0
 34 10  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 17  2  0  0  0  0
 38 39  1  0  0  0  0
 20 19  1  0  0  0  0
 40 41  1  0  0  0  0
  9  8  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  6  5  1  0  0  0  0
 22 23  2  0  0  0  0
 11 12  1  0  0  0  0
 23 25  1  0  0  0  0
  3  2  1  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
 12 13  1  0  0  0  0
 23 24  1  0  0  0  0
 35 36  1  0  0  0  0
 10 11  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 10 54  1  1  0  0  0
 38 74  1  6  0  0  0
 39 75  1  0  0  0  0
 40 76  1  1  0  0  0
 41 77  1  0  0  0  0
  9 53  1  6  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 35 70  1  1  0  0  0
 13 55  1  0  0  0  0
 33 69  1  0  0  0  0
 28 67  1  0  0  0  0
 32 68  1  0  0  0  0
 37 73  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 24 64  1  0  0  0  0
M  END

     RDKit          3D

 77 79  0  0  0  0  0  0  0  0999 V2000
    4.0396    5.2214   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213    4.7106   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    4.2718   -2.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    3.8613   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    2.5878   -2.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    1.3394   -2.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    1.2468   -3.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918    0.2927   -2.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -0.9975   -2.3836 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4703   -1.8393   -1.0845 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5049   -1.3274   -0.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -0.5349    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -0.8790    1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -0.0145    2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045   -0.4026    3.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -0.4417    2.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939    0.0294    1.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193   -1.0420    3.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -2.5137    3.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871   -3.4035    2.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704   -3.5397    1.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445   -4.3590    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362   -5.0430    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -5.8225   -0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507   -4.9328    1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -4.1178    2.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    1.1807    2.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692    1.9959    3.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538    1.5046    2.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086    2.7557    2.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222    3.5815    3.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    2.9120    1.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.6381    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -3.2165   -1.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227   -3.8256   -2.2195 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1352   -5.3239   -2.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995   -5.8484   -0.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306   -3.1752   -3.5935 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0189   -3.7636   -4.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -1.6734   -3.4866 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8854   -1.1330   -4.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453    6.0785   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    5.5404   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    4.4389   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    3.8745   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    5.5035   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723    3.4536   -3.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395    5.1060   -3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    3.7341   -4.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739    4.6839   -2.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767    2.6560   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962    2.4698   -2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -0.8416   -2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -1.7850   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235   -1.8231    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859   -1.3909    4.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    0.2801    4.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -0.4473    4.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088   -0.9182    2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -2.6044    4.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -2.8913    4.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -3.0104    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305   -4.4614   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -6.0659   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   -5.4837    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825   -4.0501    3.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    2.8053    3.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    3.7614    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    0.8711    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -3.7015   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056   -5.8735   -2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389   -5.5126   -2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457   -5.2953   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -3.3158   -4.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219   -3.1648   -5.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282   -1.5076   -3.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344   -0.2198   -4.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0
 13 14  2  0
  2  1  1  0
 14 27  1  0
  5  4  1  0
 27 29  2  0
  6  8  1  0
 29 33  1  0
 33 12  2  0
 27 28  1  0
  4  3  1  0
 29 30  1  0
 10  9  1  0
 30 32  1  0
  9 40  1  0
 36 37  1  0
 40 38  1  0
 30 31  2  0
 38 35  1  0
 14 15  1  0
 35 34  1  0
 15 16  1  0
 34 10  1  0
 16 18  1  0
 18 19  1  0
 16 17  2  0
 38 39  1  0
 20 19  1  0
 40 41  1  0
  9  8  1  0
 20 21  2  0
 21 22  1  0
  6  5  1  0
 22 23  2  0
 11 12  1  0
 23 25  1  0
  3  2  1  0
 25 26  2  0
 26 20  1  0
 12 13  1  0
 23 24  1  0
 35 36  1  0
 10 11  1  0
  5 51  1  0
  5 52  1  0
  4 49  1  0
  4 50  1  0
  3 47  1  0
  3 48  1  0
  2 45  1  0
  2 46  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 10 54  1  1
 38 74  1  6
 39 75  1  0
 40 76  1  1
 41 77  1  0
  9 53  1  6
 36 71  1  0
 36 72  1  0
 35 70  1  1
 13 55  1  0
 33 69  1  0
 28 67  1  0
 32 68  1  0
 37 73  1  0
 15 56  1  0
 15 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 21 62  1  0
 22 63  1  0
 25 65  1  0
 26 66  1  0
 24 64  1  0
M  END


  Mrv1652306202101403D          

 77 79  0  0  0  0            999 V2000
    4.0396    5.2214   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213    4.7106   -1.3068 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3886    4.2718   -2.7532 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9388    3.8613   -3.0361 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4842    2.5878   -2.3234 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1385    1.3394   -2.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    1.2468   -3.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918    0.2927   -2.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -0.9975   -2.3836 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4703   -1.8393   -1.0845 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5049   -1.3274   -0.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -0.5349    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -0.8790    1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -0.0145    2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045   -0.4026    3.5905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8373   -0.4417    2.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939    0.0294    1.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193   -1.0420    3.5957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8320   -2.5137    3.9611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4871   -3.4035    2.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704   -3.5397    1.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445   -4.3590    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362   -5.0430    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -5.8225   -0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507   -4.9328    1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -4.1178    2.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    1.1807    2.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692    1.9959    3.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538    1.5046    2.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086    2.7557    2.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222    3.5815    3.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    2.9120    1.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.6381    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -3.2165   -1.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227   -3.8256   -2.2195 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1352   -5.3239   -2.2660 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0995   -5.8484   -0.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306   -3.1752   -3.5935 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0189   -3.7636   -4.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -1.6734   -3.4866 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8854   -1.1330   -4.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453    6.0785   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    5.5404   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    4.4389   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    3.8745   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    5.5035   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723    3.4536   -3.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395    5.1060   -3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    3.7341   -4.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739    4.6839   -2.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767    2.6560   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962    2.4698   -2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -0.8416   -2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -1.7850   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235   -1.8231    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859   -1.3909    4.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    0.2801    4.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -0.4473    4.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088   -0.9182    2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -2.6044    4.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -2.8913    4.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -3.0104    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305   -4.4614   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -6.0659   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   -5.4837    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825   -4.0501    3.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    2.8053    3.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    3.7614    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    0.8711    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -3.7015   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056   -5.8735   -2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389   -5.5126   -2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457   -5.2953   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -3.3158   -4.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219   -3.1648   -5.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282   -1.5076   -3.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344   -0.2198   -4.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 13 14  2  0  0  0  0
  2  1  1  0  0  0  0
 14 27  1  0  0  0  0
  5  4  1  0  0  0  0
 27 29  2  0  0  0  0
  6  8  1  0  0  0  0
 29 33  1  0  0  0  0
 33 12  2  0  0  0  0
 27 28  1  0  0  0  0
  4  3  1  0  0  0  0
 29 30  1  0  0  0  0
 10  9  1  0  0  0  0
 30 32  1  0  0  0  0
  9 40  1  0  0  0  0
 36 37  1  0  0  0  0
 40 38  1  0  0  0  0
 30 31  2  0  0  0  0
 38 35  1  0  0  0  0
 14 15  1  0  0  0  0
 35 34  1  0  0  0  0
 15 16  1  0  0  0  0
 34 10  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 17  2  0  0  0  0
 38 39  1  0  0  0  0
 20 19  1  0  0  0  0
 40 41  1  0  0  0  0
  9  8  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  6  5  1  0  0  0  0
 22 23  2  0  0  0  0
 11 12  1  0  0  0  0
 23 25  1  0  0  0  0
  3  2  1  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
 12 13  1  0  0  0  0
 23 24  1  0  0  0  0
 35 36  1  0  0  0  0
 10 11  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 10 54  1  1  0  0  0
 38 74  1  6  0  0  0
 39 75  1  0  0  0  0
 40 76  1  1  0  0  0
 41 77  1  0  0  0  0
  9 53  1  6  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 35 70  1  1  0  0  0
 13 55  1  0  0  0  0
 33 69  1  0  0  0  0
 28 67  1  0  0  0  0
 32 68  1  0  0  0  0
 37 73  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 24 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033020

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C(=C([H])C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C1[H])C([H])([H])C(=O)C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O12/c1-2-3-4-5-23(33)41-27-26(36)25(35)22(15-30)40-29(27)39-20-13-17(24(34)21(14-20)28(37)38)12-19(32)11-8-16-6-9-18(31)10-7-16/h6-7,9-10,13-14,22,25-27,29-31,34-36H,2-5,8,11-12,15H2,1H3,(H,37,38)/t22-,25-,26+,27-,29-/m1/s1

> <INCHI_KEY>
HZXRJYJZHWLQDS-HPTKVVQYSA-N

> <FORMULA>
C29H36O12

> <MOLECULAR_WEIGHT>
576.595

> <EXACT_MASS>
576.220676599

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
57.78759814516523

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[(2S,3R,4S,5S,6R)-3-(hexanoyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxy-3-[4-(4-hydroxyphenyl)-2-oxobutyl]benzoic acid

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
3.8237142146666665

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.504966999889824

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.475196271973361

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810929895521605

> <JCHEM_POLAR_SURFACE_AREA>
200.27999999999994

> <JCHEM_REFRACTIVITY>
143.16430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2S,3R,4S,5S,6R)-3-(hexanoyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxy-3-[4-(4-hydroxyphenyl)-2-oxobutyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 79  0  0  0  0  0  0  0  0999 V2000
    4.0396    5.2214   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213    4.7106   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    4.2718   -2.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    3.8613   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    2.5878   -2.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    1.3394   -2.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    1.2468   -3.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918    0.2927   -2.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -0.9975   -2.3836 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4703   -1.8393   -1.0845 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5049   -1.3274   -0.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -0.5349    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -0.8790    1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -0.0145    2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045   -0.4026    3.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -0.4417    2.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939    0.0294    1.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193   -1.0420    3.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -2.5137    3.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871   -3.4035    2.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704   -3.5397    1.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445   -4.3590    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362   -5.0430    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -5.8225   -0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507   -4.9328    1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -4.1178    2.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    1.1807    2.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692    1.9959    3.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538    1.5046    2.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086    2.7557    2.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222    3.5815    3.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    2.9120    1.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.6381    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -3.2165   -1.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227   -3.8256   -2.2195 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1352   -5.3239   -2.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995   -5.8484   -0.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306   -3.1752   -3.5935 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0189   -3.7636   -4.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -1.6734   -3.4866 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8854   -1.1330   -4.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453    6.0785   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    5.5404   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    4.4389   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    3.8745   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    5.5035   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723    3.4536   -3.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395    5.1060   -3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    3.7341   -4.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739    4.6839   -2.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767    2.6560   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962    2.4698   -2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -0.8416   -2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -1.7850   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235   -1.8231    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859   -1.3909    4.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    0.2801    4.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -0.4473    4.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088   -0.9182    2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -2.6044    4.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -2.8913    4.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -3.0104    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305   -4.4614   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -6.0659   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   -5.4837    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825   -4.0501    3.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    2.8053    3.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    3.7614    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    0.8711    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -3.7015   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056   -5.8735   -2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389   -5.5126   -2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457   -5.2953   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -3.3158   -4.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219   -3.1648   -5.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282   -1.5076   -3.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344   -0.2198   -4.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0
 13 14  2  0
  2  1  1  0
 14 27  1  0
  5  4  1  0
 27 29  2  0
  6  8  1  0
 29 33  1  0
 33 12  2  0
 27 28  1  0
  4  3  1  0
 29 30  1  0
 10  9  1  0
 30 32  1  0
  9 40  1  0
 36 37  1  0
 40 38  1  0
 30 31  2  0
 38 35  1  0
 14 15  1  0
 35 34  1  0
 15 16  1  0
 34 10  1  0
 16 18  1  0
 18 19  1  0
 16 17  2  0
 38 39  1  0
 20 19  1  0
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  9  8  1  0
 20 21  2  0
 21 22  1  0
  6  5  1  0
 22 23  2  0
 11 12  1  0
 23 25  1  0
  3  2  1  0
 25 26  2  0
 26 20  1  0
 12 13  1  0
 23 24  1  0
 35 36  1  0
 10 11  1  0
  5 51  1  0
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  4 49  1  0
  4 50  1  0
  3 47  1  0
  3 48  1  0
  2 45  1  0
  2 46  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 10 54  1  1
 38 74  1  6
 39 75  1  0
 40 76  1  1
 41 77  1  0
  9 53  1  6
 36 71  1  0
 36 72  1  0
 35 70  1  1
 13 55  1  0
 33 69  1  0
 28 67  1  0
 32 68  1  0
 37 73  1  0
 15 56  1  0
 15 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 21 62  1  0
 22 63  1  0
 25 65  1  0
 26 66  1  0
 24 64  1  0
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       4.040   5.221  -1.104  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.621   4.711  -1.307  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.389   4.272  -2.753  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.939   3.861  -3.036  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.484   2.588  -2.323  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.139   1.339  -2.866  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.756   1.247  -3.917  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.892   0.293  -2.039  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.474  -0.998  -2.384  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.470  -1.839  -1.085  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.505  -1.327  -0.222  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.087  -0.535   0.808  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.049  -0.879   1.671  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.663  -0.015   2.711  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.504  -0.403   3.591  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.837  -0.442   2.854  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.994   0.029   1.725  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.019  -1.042   3.596  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.832  -2.514   3.961  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.487  -3.404   2.791  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.370  -3.540   1.710  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.045  -4.359   0.629  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.836  -5.043   0.621  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.554  -5.822  -0.461  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.951  -4.933   1.686  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.279  -4.118   2.772  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.371   1.181   2.896  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.969   1.996   3.924  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.454   1.505   2.060  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.209   2.756   2.292  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.922   3.582   3.143  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.266   2.912   1.480  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.808   0.638   1.018  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.774  -3.216  -1.332  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.823  -3.826  -2.220  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.135  -5.324  -2.266  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.099  -5.848  -0.927  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.931  -3.175  -3.594  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.019  -3.764  -4.521  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.640  -1.673  -3.487  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.885  -1.133  -4.800  0.00  0.00           O+0
HETATM   42  H   UNK     0       4.245   6.079  -1.753  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.183   5.540  -0.067  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.773   4.439  -1.324  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.448   3.874  -0.622  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.914   5.503  -1.039  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.072   3.454  -3.007  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.640   5.106  -3.421  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.820   3.734  -4.119  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.274   4.684  -2.745  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.677   2.656  -1.248  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.596   2.470  -2.467  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.508  -0.842  -2.720  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.479  -1.785  -0.619  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.524  -1.823   1.546  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.286  -1.391   4.007  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.621   0.280   4.438  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.190  -0.447   4.500  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.909  -0.918   2.966  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.062  -2.604   4.737  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.755  -2.891   4.419  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.321  -3.010   1.699  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.731  -4.461  -0.208  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.603  -6.066  -0.443  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.015  -5.484   1.690  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.583  -4.050   3.605  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.526   2.805   3.931  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.672   3.761   1.754  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.641   0.871   0.359  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.184  -3.701  -1.799  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.406  -5.874  -2.867  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.139  -5.513  -2.661  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.746  -5.295  -0.440  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.940  -3.316  -4.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.022  -3.165  -5.297  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.428  -1.508  -3.299  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.234  -0.220  -4.712  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3   45   46                                             
CONECT    3    4    2   47   48                                             
CONECT    4    5    3   49   50                                             
CONECT    5    4    6   51   52                                             
CONECT    6    7    8    5                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9   10   40    8   53                                             
CONECT   10    9   34   11   54                                             
CONECT   11   12   10                                                       
CONECT   12   33   11   13                                                  
CONECT   13   14   12   55                                                  
CONECT   14   13   27   15                                                  
CONECT   15   14   16   56   57                                             
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   58   59                                             
CONECT   19   18   20   60   61                                             
CONECT   20   19   21   26                                                  
CONECT   21   20   22   62                                                  
CONECT   22   21   23   63                                                  
CONECT   23   22   25   24                                                  
CONECT   24   23   64                                                       
CONECT   25   23   26   65                                                  
CONECT   26   25   20   66                                                  
CONECT   27   14   29   28                                                  
CONECT   28   27   67                                                       
CONECT   29   27   33   30                                                  
CONECT   30   29   32   31                                                  
CONECT   31   30                                                            
CONECT   32   30   68                                                       
CONECT   33   29   12   69                                                  
CONECT   34   35   10                                                       
CONECT   35   38   34   36   70                                             
CONECT   36   37   35   71   72                                             
CONECT   37   36   73                                                       
CONECT   38   40   35   39   74                                             
CONECT   39   38   75                                                       
CONECT   40    9   38   41   76                                             
CONECT   41   40   77                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   13                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   28                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
CONECT   77   41                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  158    0
END

RDKit          3D

77 79  0  0  0  0  0  0  0  0999 V2000
    4.0396    5.2214   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213    4.7106   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    4.2718   -2.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    3.8613   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    2.5878   -2.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    1.3394   -2.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    1.2468   -3.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918    0.2927   -2.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -0.9975   -2.3836 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4703   -1.8393   -1.0845 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5049   -1.3274   -0.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -0.5349    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -0.8790    1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -0.0145    2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045   -0.4026    3.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -0.4417    2.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939    0.0294    1.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193   -1.0420    3.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -2.5137    3.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871   -3.4035    2.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704   -3.5397    1.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445   -4.3590    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362   -5.0430    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -5.8225   -0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507   -4.9328    1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -4.1178    2.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    1.1807    2.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692    1.9959    3.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538    1.5046    2.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086    2.7557    2.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222    3.5815    3.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    2.9120    1.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.6381    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -3.2165   -1.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227   -3.8256   -2.2195 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1352   -5.3239   -2.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995   -5.8484   -0.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306   -3.1752   -3.5935 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0189   -3.7636   -4.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -1.6734   -3.4866 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8854   -1.1330   -4.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453    6.0785   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    5.5404   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    4.4389   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    3.8745   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    5.5035   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723    3.4536   -3.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395    5.1060   -3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    3.7341   -4.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739    4.6839   -2.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767    2.6560   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962    2.4698   -2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -0.8416   -2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -1.7850   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235   -1.8231    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859   -1.3909    4.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    0.2801    4.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -0.4473    4.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088   -0.9182    2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -2.6044    4.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -2.8913    4.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -3.0104    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305   -4.4614   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -6.0659   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   -5.4837    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825   -4.0501    3.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    2.8053    3.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    3.7614    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    0.8711    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -3.7015   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056   -5.8735   -2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389   -5.5126   -2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457   -5.2953   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -3.3158   -4.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219   -3.1648   -5.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282   -1.5076   -3.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344   -0.2198   -4.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0
 13 14  2  0
  2  1  1  0
 14 27  1  0
  5  4  1  0
 27 29  2  0
  6  8  1  0
 29 33  1  0
 33 12  2  0
 27 28  1  0
  4  3  1  0
 29 30  1  0
 10  9  1  0
 30 32  1  0
  9 40  1  0
 36 37  1  0
 40 38  1  0
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 38 35  1  0
 14 15  1  0
 35 34  1  0
 15 16  1  0
 34 10  1  0
 16 18  1  0
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 16 17  2  0
 38 39  1  0
 20 19  1  0
 40 41  1  0
  9  8  1  0
 20 21  2  0
 21 22  1  0
  6  5  1  0
 22 23  2  0
 11 12  1  0
 23 25  1  0
  3  2  1  0
 25 26  2  0
 26 20  1  0
 12 13  1  0
 23 24  1  0
 35 36  1  0
 10 11  1  0
  5 51  1  0
  5 52  1  0
  4 49  1  0
  4 50  1  0
  3 47  1  0
  3 48  1  0
  2 45  1  0
  2 46  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 10 54  1  1
 38 74  1  6
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 40 76  1  1
 41 77  1  0
  9 53  1  6
 36 71  1  0
 36 72  1  0
 35 70  1  1
 13 55  1  0
 33 69  1  0
 28 67  1  0
 32 68  1  0
 37 73  1  0
 15 56  1  0
 15 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 21 62  1  0
 22 63  1  0
 25 65  1  0
 26 66  1  0
 24 64  1  0
M  END

View in JSmol

Synonyms

Value	Source
Scorzonerate	Generator

Chemical Formula

C₂₉H₃₆O₁₂

Average Mass

576.5950 Da

Monoisotopic Mass

576.22068 Da

IUPAC Name

5-{[(2S,3R,4S,5S,6R)-3-(hexanoyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxy-3-[4-(4-hydroxyphenyl)-2-oxobutyl]benzoic acid

Traditional Name

5-{[(2S,3R,4S,5S,6R)-3-(hexanoyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxy-3-[4-(4-hydroxyphenyl)-2-oxobutyl]benzoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C(O[H])C(=C([H])C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C1[H])C([H])([H])C(=O)C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C29H36O12/c1-2-3-4-5-23(33)41-27-26(36)25(35)22(15-30)40-29(27)39-20-13-17(24(34)21(14-20)28(37)38)12-19(32)11-8-16-6-9-18(31)10-7-16/h6-7,9-10,13-14,22,25-27,29-31,34-36H,2-5,8,11-12,15H2,1H3,(H,37,38)/t22-,25-,26+,27-,29-/m1/s1

InChI Key

HZXRJYJZHWLQDS-HPTKVVQYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Scorzonera divaricata	JEOL database	Tsevegsuren, N., et al, J. Nat. Prod. 70, 962 (2007)
Scorzonera pseudodivaricata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Hydroxybenzoic acid
Salicylic acid or derivatives
Salicylic acid
4-alkoxyphenol
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Fatty acyl
Oxane
Monocyclic benzene moiety
Monosaccharide
Dicarboxylic acid or derivatives
Benzenoid
Vinylogous acid
Carboxylic acid ester
Ketone
Secondary alcohol
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Aldehyde
Organic oxygen compound
Primary alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.4	ALOGPS
logP	3.82	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.48	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	200.28 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	143.16 m³·mol⁻¹	ChemAxon
Polarizability	57.79 Å³	ChemAxon
Number of Rings	3	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

20567702

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16736246

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tsevegsuren N, Edrada R, Lin W, Ebel R, Torre C, Ortlepp S, Wray V, Proksch P: Biologically active natural products from Mongolian medicinal plants Scorzonera divaricata and Scorzonera pseudodivaricata. J Nat Prod. 2007 Jun;70(6):962-7. doi: 10.1021/np070013r. Epub 2007 Jun 2. [PubMed:17542634 ]
Tsevegsuren, N., et al. (2007). Tsevegsuren, N., et al, J. Nat. Prod. 70, 962 (2007). J. Nat. Prod..

Showing NP-Card for scorzoneric acid (NP0033020)

MOL for NP0033020 (scorzoneric acid)

3D MOL for NP0033020 (scorzoneric acid)

3D SDF for NP0033020 (scorzoneric acid)

3D-SDF for NP0033020 (scorzoneric acid)

PDB for NP0033020 (scorzoneric acid)

3D PDB for NP0033020 (scorzoneric acid)

SMILES for NP0033020 (scorzoneric acid)

INCHI for NP0033020 (scorzoneric acid)

Structure for NP0033020 (scorzoneric acid)

3D Structure for NP0033020 (scorzoneric acid)