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Showing NP-Card for Arenaric acid (NP0001612)

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Record Information
Version2.0
Created at2020-09-23 01:58:34 UTC
Updated at2021-08-10 02:55:41 UTC
NP-MRD IDNP0001612
Secondary Accession NumbersNone
Natural Product Identification
Common NameArenaric acid
Provided ByNPAtlasNPAtlas Logo
Description(2R)-2-hydroxy-2-[(2S,3S,4S,5S,6S)-2-hydroxy-6-{[(2R,3R,4R,5S,7S,9R,10R)-2-[(2S,2'R,5R,5'R)-5'-[(1S,2S,3E)-1-hydroxy-2,4-dimethyl-5-oxohex-3-en-1-yl]-[2,2'-bioxolane]-5-yl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]methyl}-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetic acid belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. Arenaric acid is found in Streptomyces cacaoi and Streptomyces sp.. Arenaric acid was first documented in 1999 (PMID: 10217719). Based on a literature review very few articles have been published on (2R)-2-hydroxy-2-[(2S,3S,4S,5S,6S)-2-hydroxy-6-{[(2R,3R,4R,5S,7S,9R,10R)-2-[(2S,2'R,5R,5'R)-5'-[(1S,2S,3E)-1-hydroxy-2,4-dimethyl-5-oxohex-3-en-1-yl]-[2,2'-bioxolane]-5-yl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]methyl}-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetic acid.
Structure
Data?1628564141
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0001612 (Arenaric acid)


  Mrv1652307012117043D          

124128  0  0  0  0            999 V2000
   -9.9084   -0.3542   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7475   -0.3716   -2.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9955   -2.0579   -2.1401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0074   -3.1619   -2.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9111   -2.5652   -1.2459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5522   -3.3437   -0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1093   -3.6011   -2.0471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9823   -4.5687   -2.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4538   -2.9853   -3.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -2.0964   -3.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364   -3.3304   -4.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448   -1.6885   -0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4587   -0.3854   -0.4468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1888    0.4280   -0.6161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1405    0.0278    0.4480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6934    0.2621    1.8258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6730    0.7394    2.8290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0239    0.3527    4.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214    1.4913    4.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    0.1401    2.4585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3500   -1.3722    2.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771    0.6470    1.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0510    0.8213    0.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -0.2552    0.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7052   -0.1104   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154    0.1335    1.4707 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.5800    2.5671   -1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2808   -3.3587   -2.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1067   -2.1226   -1.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0698    0.4100    0.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538    0.7782    1.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    1.8550    0.2092 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0001612 (Arenaric acid)

     RDKit          3D

124128  0  0  0  0  0  0  0  0999 V2000
   -9.9084   -0.3542   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7475   -0.3716   -2.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6851   -0.9513   -1.4249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9955   -2.0579   -2.1401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0074   -3.1619   -2.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1448   -1.6885   -0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3480    0.1401    2.4585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3500   -1.3722    2.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0925   -0.2552    0.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    0.3713    0.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7052   -0.1104   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1067   -2.1226   -1.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0698    0.4100    0.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8253    1.8550    0.2092 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2861    3.5612   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0001612 (Arenaric acid)


  Mrv1652307012117043D          

124128  0  0  0  0            999 V2000
   -9.9084   -0.3542   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7475   -0.3716   -2.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6851   -0.9513   -1.4249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9955   -2.0579   -2.1401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0074   -3.1619   -2.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9111   -2.5652   -1.2459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5522   -3.3437   -0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1093   -3.6011   -2.0471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9823   -4.5687   -2.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4538   -2.9853   -3.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -2.0964   -3.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364   -3.3304   -4.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448   -1.6885   -0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4587   -0.3854   -0.4468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1888    0.4280   -0.6161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1405    0.0278    0.4480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6934    0.2621    1.8258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6730    0.7394    2.8290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0239    0.3527    4.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214    1.4913    4.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    0.1401    2.4585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3500   -1.3722    2.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771    0.6470    1.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0510    0.8213    0.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -0.2552    0.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    0.3713    0.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7052   -0.1104   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154    0.1335    1.4707 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3513   -1.3061    1.7294 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8530   -1.2450    2.0318 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0454    0.2211    2.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4325    0.7191    2.1730 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3726    0.2253    3.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6985    0.7024    2.6627 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4302    0.6012    1.2059 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0164    1.7228    0.4061 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3739    1.8254    0.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9809    1.4070   -1.0957 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5800    2.5671   -1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6715    0.1416   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1069   -0.9288   -1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650   -0.8927   -2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9002   -2.1494   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2808   -3.3587   -2.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1067   -2.1226   -1.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0698    0.4100    0.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538    0.7782    1.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    1.8550    0.2092 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9160    2.6186    0.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861    3.5612   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    1.9631    1.2727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1061    3.1678    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6078    0.1539   -1.2158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2394    0.5914   -2.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3353    1.1618   -0.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7093    2.3072   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7378    0.1224   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7184    0.3151   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1726   -1.3266   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9813   -1.3289   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6269   -1.7710   -3.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0658   -2.7633   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0008   -3.9218   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8886   -3.5832   -3.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8326   -3.6173    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4262   -4.1253   -1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8022   -4.7800   -3.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2954   -2.7587   -5.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6885    0.2132   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3025    1.4992   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1248   -0.6719    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4600    1.0658    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    1.8252    2.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792    2.2091    4.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546    1.1878    5.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    2.0510    4.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231    0.4855    3.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778   -1.7946    2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979   -1.7520    3.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051   -1.8031    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154    0.4690   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091   -0.0268   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -1.1722   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043    0.5380    2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819   -1.6921    2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -1.9896    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517   -1.5025    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341   -1.8916    2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943    0.4540    3.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4737    1.8427    2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    0.6887    4.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4238   -0.8819    3.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5508    0.1263    3.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601    1.7754    2.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9232   -0.3420    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5454    2.6986    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6459    2.7932    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208    1.3183   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4957    2.9038   -1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7847    3.3617   -1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8095    2.2723   -2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7432    0.0770   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119    0.0018   -2.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0001612

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(O[H])[C@@]1(O[H])O[C@@]([H])(C([H])([H])[C@@]2([H])O[C@]3(O[C@](C([H])([H])[H])([C@]4([H])O[C@@]([H])(C([H])([H])C4([H])[H])[C@]4([H])O[C@]([H])(C([H])([H])C4([H])[H])[C@@]([H])(O[H])[C@]([H])(C(\[H])=C(\C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]3([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])[C@@](OC([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H68O15/c1-20(25(6)42)17-21(2)33(43)29-14-13-27(52-29)28-15-16-31(53-28)39(8)36(50-11)24(5)41(56-39)22(3)30(48-9)18-26(54-41)19-32-38(7,51-12)35(49-10)23(4)40(47,55-32)34(44)37(45)46/h17,21-24,26-36,43-44,47H,13-16,18-19H2,1-12H3,(H,45,46)/b20-17+/t21-,22+,23-,24+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35-,36+,38-,39+,40-,41-/m0/s1

> <INCHI_KEY>
QONCEXQYFKDJCY-HTJGIZBOSA-N

> <FORMULA>
C41H68O15

> <MOLECULAR_WEIGHT>
800.98

> <EXACT_MASS>
800.45582149

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
87.31324929852713

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-2-[(2S,3S,4S,5S,6S)-2-hydroxy-6-{[(2R,3R,4R,5S,7S,9R,10R)-2-[(2S,2'R,5R,5'R)-5'-[(1S,2S,3E)-1-hydroxy-2,4-dimethyl-5-oxohex-3-en-1-yl]-[2,2'-bioxolane]-5-yl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetic acid

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
3.6536099776666644

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.869238286861147

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4305739348775206

> <JCHEM_PKA_STRONGEST_BASIC>
-3.277906446248047

> <JCHEM_POLAR_SURFACE_AREA>
198.12999999999997

> <JCHEM_REFRACTIVITY>
200.82039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-hydroxy[(2S,3S,4S,5S,6S)-2-hydroxy-6-{[(2R,3R,4R,5S,7S,9R,10R)-2-[(2S,2'R,5R,5'R)-5'-[(1S,2S,3E)-1-hydroxy-2,4-dimethyl-5-oxohex-3-en-1-yl]-[2,2'-bioxolane]-5-yl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0001612 (Arenaric acid)

     RDKit          3D

124128  0  0  0  0  0  0  0  0999 V2000
   -9.9084   -0.3542   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7475   -0.3716   -2.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6851   -0.9513   -1.4249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9955   -2.0579   -2.1401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0074   -3.1619   -2.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9111   -2.5652   -1.2459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5522   -3.3437   -0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1093   -3.6011   -2.0471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9823   -4.5687   -2.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4538   -2.9853   -3.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -2.0964   -3.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364   -3.3304   -4.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448   -1.6885   -0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4587   -0.3854   -0.4468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1888    0.4280   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405    0.0278    0.4480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6934    0.2621    1.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730    0.7394    2.8290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0239    0.3527    4.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214    1.4913    4.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    0.1401    2.4585 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9771    0.6470    1.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0001612 (Arenaric acid)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.908  -0.354  -1.294  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.748  -0.372  -2.062  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.685  -0.951  -1.425  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.995  -2.058  -2.140  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.007  -3.162  -2.378  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.911  -2.565  -1.246  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.552  -3.344  -0.246  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.109  -3.601  -2.047  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.982  -4.569  -2.575  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.454  -2.985  -3.225  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.589  -2.096  -3.039  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.736  -3.330  -4.537  0.00  0.00           O+0
HETATM   13  O   UNK     0      -5.145  -1.688  -0.589  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.459  -0.385  -0.447  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.189   0.428  -0.616  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.140   0.028   0.448  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.693   0.262   1.826  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.673   0.739   2.829  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.024   0.353   4.132  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.121   1.491   4.908  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.348   0.140   2.458  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.350  -1.372   2.524  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.977   0.647   1.077  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.051   0.821   0.238  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.093  -0.255   0.506  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.123   0.371   0.290  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.705  -0.110  -0.998  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.015   0.134   1.471  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.351  -1.306   1.729  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.853  -1.245   2.032  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.045   0.221   2.326  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.433   0.719   2.173  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.373   0.225   3.279  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.699   0.702   2.663  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.430   0.601   1.206  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.016   1.723   0.406  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.374   1.825   0.725  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.981   1.407  -1.096  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.580   2.567  -1.877  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.672   0.142  -1.385  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.107  -0.929  -1.899  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.665  -0.893  -2.224  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.900  -2.149  -2.146  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.281  -3.359  -2.720  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.107  -2.123  -1.852  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.070   0.410   0.998  0.00  0.00           O+0
HETATM   47  O   UNK     0       3.254   0.778   1.295  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.825   1.855   0.209  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.916   2.619   0.606  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.286   3.561  -0.349  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.245   1.963   1.273  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.106   3.168   1.109  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.608   0.154  -1.216  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.239   0.591  -2.618  0.00  0.00           C+0
HETATM   55  O   UNK     0      -7.335   1.162  -0.618  0.00  0.00           O+0
HETATM   56  C   UNK     0      -6.709   2.307  -0.270  0.00  0.00           C+0
HETATM   57  H   UNK     0     -10.738   0.122  -1.852  0.00  0.00           H+0
HETATM   58  H   UNK     0      -9.718   0.315  -0.402  0.00  0.00           H+0
HETATM   59  H   UNK     0     -10.173  -1.327  -0.877  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.981  -1.329  -0.403  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.627  -1.771  -3.150  0.00  0.00           H+0
HETATM   62  H   UNK     0      -9.066  -2.763  -2.391  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.001  -3.922  -1.582  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.889  -3.583  -3.403  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.833  -3.617   0.363  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.426  -4.125  -1.372  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.802  -4.780  -3.515  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.295  -2.759  -5.170  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.718  -0.233   0.648  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.688   0.213  -1.582  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.303   1.499  -0.547  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.925  -1.047   0.261  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.125  -0.672   2.260  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.460   1.066   1.757  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.576   1.825   2.790  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.879   2.209   4.551  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.355   1.188   5.942  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.151   2.051   4.906  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.623   0.486   3.226  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.378  -1.795   2.627  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.798  -1.752   3.424  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.805  -1.803   1.643  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.315   0.469  -1.851  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.809  -0.027  -1.040  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.376  -1.172  -1.195  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.604   0.538   2.414  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.882  -1.692   2.666  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.099  -1.990   0.921  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.452  -1.502   1.134  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.134  -1.892   2.875  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.594   0.454   3.314  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.474   1.843   2.271  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.168   0.689   4.245  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.424  -0.882   3.300  0.00  0.00           H+0
HETATM   95  H   UNK     0       8.551   0.126   3.019  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.860   1.775   2.972  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.923  -0.342   0.843  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.545   2.699   0.549  0.00  0.00           H+0
HETATM   99  H   UNK     0       9.646   2.793   0.672  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.921   1.318  -1.388  0.00  0.00           H+0
HETATM  101  H   UNK     0       9.496   2.904  -1.363  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.785   3.362  -1.908  0.00  0.00           H+0
HETATM  103  H   UNK     0       8.809   2.272  -2.914  0.00  0.00           H+0
HETATM  104  H   UNK     0       9.743   0.077  -1.156  0.00  0.00           H+0
HETATM  105  H   UNK     0       6.412   0.002  -2.846  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.445  -1.760  -2.916  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.998  -0.996  -1.355  0.00  0.00           H+0
HETATM  108  H   UNK     0       8.881  -4.249  -2.396  0.00  0.00           H+0
HETATM  109  H   UNK     0       8.270  -3.286  -3.820  0.00  0.00           H+0
HETATM  110  H   UNK     0       7.253  -3.541  -2.331  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.489   2.167  -0.778  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.562   3.083  -1.311  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.545   4.356  -0.449  0.00  0.00           H+0
HETATM  114  H   UNK     0       3.224   4.039   0.025  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.229   2.013   2.273  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.249   3.685   2.093  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.125   2.930   0.738  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.622   3.956   0.472  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.507  -0.101  -3.106  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.889   1.629  -2.694  0.00  0.00           H+0
HETATM  121  H   UNK     0      -7.164   0.537  -3.228  0.00  0.00           H+0
HETATM  122  H   UNK     0      -6.209   2.838  -1.130  0.00  0.00           H+0
HETATM  123  H   UNK     0      -6.133   2.319   0.660  0.00  0.00           H+0
HETATM  124  H   UNK     0      -7.565   3.047  -0.039  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   53   60                                             
CONECT    4    3    5    6   61                                             
CONECT    5    4   62   63   64                                             
CONECT    6    4    7    8   13                                             
CONECT    7    6   65                                                       
CONECT    8    6    9   10   66                                             
CONECT    9    8   67                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   68                                                       
CONECT   13    6   14                                                       
CONECT   14   13   15   53   69                                             
CONECT   15   14   16   70   71                                             
CONECT   16   15   17   24   72                                             
CONECT   17   16   18   73   74                                             
CONECT   18   17   19   21   75                                             
CONECT   19   18   20                                                       
CONECT   20   19   76   77   78                                             
CONECT   21   18   22   23   79                                             
CONECT   22   21   80   81   82                                             
CONECT   23   21   24   25   51                                             
CONECT   24   23   16                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27   28   48                                             
CONECT   27   26   83   84   85                                             
CONECT   28   26   29   47   86                                             
CONECT   29   28   30   87   88                                             
CONECT   30   29   31   89   90                                             
CONECT   31   30   32   47   91                                             
CONECT   32   31   33   46   92                                             
CONECT   33   32   34   93   94                                             
CONECT   34   33   35   95   96                                             
CONECT   35   34   36   46   97                                             
CONECT   36   35   37   38   98                                             
CONECT   37   36   99                                                       
CONECT   38   36   39   40  100                                             
CONECT   39   38  101  102  103                                             
CONECT   40   38   41  104                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41  105  106  107                                             
CONECT   43   41   44   45                                                  
CONECT   44   43  108  109  110                                             
CONECT   45   43                                                            
CONECT   46   35   32                                                       
CONECT   47   31   28                                                       
CONECT   48   26   49   51  111                                             
CONECT   49   48   50                                                       
CONECT   50   49  112  113  114                                             
CONECT   51   48   52   23  115                                             
CONECT   52   51  116  117  118                                             
CONECT   53   14   54   55    3                                             
CONECT   54   53  119  120  121                                             
CONECT   55   53   56                                                       
CONECT   56   55  122  123  124                                             
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    5                                                            
CONECT   64    5                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    9                                                            
CONECT   68   12                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   15                                                            
CONECT   72   16                                                            
CONECT   73   17                                                            
CONECT   74   17                                                            
CONECT   75   18                                                            
CONECT   76   20                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   22                                                            
CONECT   81   22                                                            
CONECT   82   22                                                            
CONECT   83   27                                                            
CONECT   84   27                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   29                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   30                                                            
CONECT   91   31                                                            
CONECT   92   32                                                            
CONECT   93   33                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   34                                                            
CONECT   97   35                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   39                                                            
CONECT  103   39                                                            
CONECT  104   40                                                            
CONECT  105   42                                                            
CONECT  106   42                                                            
CONECT  107   42                                                            
CONECT  108   44                                                            
CONECT  109   44                                                            
CONECT  110   44                                                            
CONECT  111   48                                                            
CONECT  112   50                                                            
CONECT  113   50                                                            
CONECT  114   50                                                            
CONECT  115   51                                                            
CONECT  116   52                                                            
CONECT  117   52                                                            
CONECT  118   52                                                            
CONECT  119   54                                                            
CONECT  120   54                                                            
CONECT  121   54                                                            
CONECT  122   56                                                            
CONECT  123   56                                                            
CONECT  124   56                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  256    0
END
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3D PDB for NP0001612 (Arenaric acid)

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SMILES for NP0001612 (Arenaric acid)
[H]OC(=O)[C@]([H])(O[H])[C@@]1(O[H])O[C@@]([H])(C([H])([H])[C@@]2([H])O[C@]3(O[C@](C([H])([H])[H])([C@]4([H])O[C@@]([H])(C([H])([H])C4([H])[H])[C@]4([H])O[C@]([H])(C([H])([H])C4([H])[H])[C@@]([H])(O[H])[C@]([H])(C(\[H])=C(\C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]3([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])[C@@](OC([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]1([H])C([H])([H])[H]
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INCHI for NP0001612 (Arenaric acid)
InChI=1S/C41H68O15/c1-20(25(6)42)17-21(2)33(43)29-14-13-27(52-29)28-15-16-31(53-28)39(8)36(50-11)24(5)41(56-39)22(3)30(48-9)18-26(54-41)19-32-38(7,51-12)35(49-10)23(4)40(47,55-32)34(44)37(45)46/h17,21-24,26-36,43-44,47H,13-16,18-19H2,1-12H3,(H,45,46)/b20-17+/t21-,22+,23-,24+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35-,36+,38-,39+,40-,41-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2R)-2-Hydroxy-2-[(2S,3S,4S,5S,6S)-2-hydroxy-6-{[(2R,3R,4R,5S,7S,9R,10R)-2-[(2S,2'r,5R,5'r)-5'-[(1S,2S,3E)-1-hydroxy-2,4-dimethyl-5-oxohex-3-en-1-yl]-[2,2'-bioxolane]-5-yl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetateGenerator
ArenarateGenerator
Chemical FormulaC41H68O15
Average Mass800.9800 Da
Monoisotopic Mass800.45582 Da
IUPAC Name(2R)-2-hydroxy-2-[(2S,3S,4S,5S,6S)-2-hydroxy-6-{[(2R,3R,4R,5S,7S,9R,10R)-2-[(2S,2'R,5R,5'R)-5'-[(1S,2S,3E)-1-hydroxy-2,4-dimethyl-5-oxohex-3-en-1-yl]-[2,2'-bioxolane]-5-yl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetic acid
Traditional Name(R)-hydroxy[(2S,3S,4S,5S,6S)-2-hydroxy-6-{[(2R,3R,4R,5S,7S,9R,10R)-2-[(2S,2'R,5R,5'R)-5'-[(1S,2S,3E)-1-hydroxy-2,4-dimethyl-5-oxohex-3-en-1-yl]-[2,2'-bioxolane]-5-yl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetic acid
CAS Registry NumberNot Available
SMILES
[H]OC(=O)[C@]([H])(O[H])[C@@]1(O[H])O[C@@]([H])(C([H])([H])[C@@]2([H])O[C@]3(O[C@](C([H])([H])[H])([C@]4([H])O[C@@]([H])(C([H])([H])C4([H])[H])[C@]4([H])O[C@]([H])(C([H])([H])C4([H])[H])[C@@]([H])(O[H])[C@]([H])(C(\[H])=C(\C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]3([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])[C@@](OC([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]1([H])C([H])([H])[H]
InChI Identifier
InChI=1S/C41H68O15/c1-20(25(6)42)17-21(2)33(43)29-14-13-27(52-29)28-15-16-31(53-28)39(8)36(50-11)24(5)41(56-39)22(3)30(48-9)18-26(54-41)19-32-38(7,51-12)35(49-10)23(4)40(47,55-32)34(44)37(45)46/h17,21-24,26-36,43-44,47H,13-16,18-19H2,1-12H3,(H,45,46)/b20-17+/t21-,22+,23-,24+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35-,36+,38-,39+,40-,41-/m0/s1
InChI KeyQONCEXQYFKDJCY-HTJGIZBOSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces cacaoiLOTUS Database
Streptomyces sp.NPAtlas
Species Where Detected
Species NameSourceReference
Leclercia adecarboxylata KP-27C6KNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentC-glycosyl compounds  
Alternative Parents
Substituents
  • C-glycosyl compound
    • 

  • Fatty alcohol
    • 

  • Ketal
    • 

  • Alpha-hydroxy acid
    • 

  • Fatty acyl
    • 

  • Hydroxy acid
    • 

  • Alpha-branched alpha,beta-unsaturated-ketone
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Acryloyl-group
    • 

  • Enone
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Oxolane
    • 

  • Ketone
    • 

  • Secondary alcohol
    • 

  • Hemiacetal
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Dialkyl ether
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Alcohol
    • 

  • Aldehyde
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.85ALOGPS
logP3.65ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)3.43ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area198.13 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity200.82 m³·mol⁻¹ChemAxon
Polarizability87.31 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA002127  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8994439  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10819136  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Cheng XC, Jensen PR, Fenical W: Arenaric acid, a new pentacyclic polyether produced by a marine bacterium (Actinomycetales). J Nat Prod. 1999 Apr;62(4):605-7. doi: 10.1021/np9801357. [PubMed:10217719  ]