NP-MRD: Showing NP-Card for 7alpha-hydroperoxylabda-8(17),14-dien-13(R)-ol-4-O-acetyl-alpha-L-6-deoxy+ (NP0024617)

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Record Information

Version

2.0

Created at

2021-06-19 16:56:59 UTC

Updated at

2021-06-29 23:49:04 UTC

NP-MRD ID

NP0024617

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7alpha-hydroperoxylabda-8(17),14-dien-13(R)-ol-4-O-acetyl-alpha-L-6-deoxy+

Provided By

JEOL Database JEOL Logo

Description

7alpha-hydroperoxylabda-8(17),14-dien-13(R)-ol-4-O-acetyl-alpha-L-6-deoxy+ is found in Aster oharai. 7alpha-hydroperoxylabda-8(17),14-dien-13(R)-ol-4-O-acetyl-alpha-L-6-deoxy+ was first documented in 2002 (Choi, S. Z., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118573D          

 82 84  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    1.4685    3.7151    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    2.7124    3.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764   -0.9103   -3.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -0.0198   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    0.3771   -4.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922    1.6462   -3.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029    0.6963   -2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -2.1411   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0416   -2.1730   -2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654   -3.2111   -3.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572   -1.4632   -4.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -2.5969   -4.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   -4.2996   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -3.0943   -2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -2.1139   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 33 34  1  0
 21  7  1  0
 14 13  1  0
 13 10  1  0
 10  8  1  0
 26 27  1  0
 18 15  1  0
 15 14  1  0
 21 20  1  0
 20 19  1  0
 29 30  1  0
 19 18  1  0
 26 28  1  0
 21 22  1  1
 30 31  1  0
 26 25  1  0
 14 54  1  6
 30 32  2  0
  7 47  1  6
  7  8  1  0
 15 16  1  6
 25 24  1  0
 15 17  1  0
 24 35  1  0
 10 11  1  0
 35 33  1  0
  8  9  2  3
 33 28  1  0
  5  3  1  0
  7  6  1  0
  3  2  1  0
  5  6  1  0
  2  1  2  3
  3 23  1  1
 21 14  1  0
  3  4  1  0
 11 12  1  0
 28 29  1  0
 35 36  1  0
 34 80  1  0
 28 75  1  1
 24 70  1  6
 36 82  1  0
 33 79  1  6
 26 71  1  1
 27 72  1  0
 27 73  1  0
 27 74  1  0
 35 81  1  6
 31 76  1  0
 31 77  1  0
 31 78  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
 13 52  1  0
 13 53  1  0
 20 65  1  0
 20 66  1  0
 19 63  1  0
 19 64  1  0
 18 61  1  0
 18 62  1  0
 22 67  1  0
 22 68  1  0
 22 69  1  0
 10 50  1  1
 16 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
  9 48  1  0
  9 49  1  0
  2 39  1  0
  1 37  1  0
  1 38  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
 12 51  1  0
M  END


  Mrv1652306192118573D          

 82 84  0  0  0  0            999 V2000
    5.8858   -0.0633   -2.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218   -0.3447   -1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    0.4471   -1.2430 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4264    1.6569   -2.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    0.9008    0.2467 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7336    1.9226    0.7825 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2705    1.4196    0.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0343    0.3735    2.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166    0.0264    2.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -0.2449    2.0251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4907   -1.0244    0.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -1.9132    1.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    0.8456    2.0815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2426    1.9059    0.9720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4769    2.8595    0.7802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7105    2.0345    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090    3.6068    2.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783    3.8662   -0.3559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8444    4.5811   -0.2107 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3164    3.5955   -0.1069 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1868    2.5844    1.0650 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4402    3.3402    2.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -0.4864   -1.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -0.9731   -2.6233 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1850   -0.1941   -3.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -0.3466   -2.5870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0302    0.6415   -3.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -1.8183   -2.5811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8165   -2.0110   -3.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417   -1.8958   -2.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1514   -2.2063   -3.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738   -1.5616   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945   -2.7411   -3.1854 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1335   -4.1165   -2.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381   -2.4671   -2.5081 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7333   -2.8986   -1.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8577    0.8119   -3.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7475   -0.7177   -2.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0452   -1.2448   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967    1.3861   -3.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    2.4473   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.0740   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7502    1.3668    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    0.0124    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7821    2.7994    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933    2.2793    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    0.9251   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -0.7154    3.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073    0.4579    3.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769   -0.9152    2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -1.6273    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    0.3645    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    1.3176    3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    1.3371    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334    2.6937    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694    1.3987   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959    1.3920    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    4.3561    2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857    2.9201    2.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488    4.1470    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    4.6131   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755    3.3375   -1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    5.2532    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    5.2210   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    4.1850   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893    3.0461   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909    4.2197    2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    3.7151    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    2.7124    3.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764   -0.9103   -3.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -0.0198   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    0.3771   -4.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922    1.6462   -3.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029    0.6963   -2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -2.1411   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0416   -2.1730   -2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654   -3.2111   -3.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572   -1.4632   -4.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -2.5969   -4.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   -4.2996   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -3.0943   -2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -2.1139   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0  0  0  0
 33 34  1  0  0  0  0
 21  7  1  0  0  0  0
 14 13  1  0  0  0  0
 13 10  1  0  0  0  0
 10  8  1  0  0  0  0
 26 27  1  0  0  0  0
 18 15  1  0  0  0  0
 15 14  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  1  0  0  0  0
 29 30  1  0  0  0  0
 19 18  1  0  0  0  0
 26 28  1  0  0  0  0
 21 22  1  1  0  0  0
 30 31  1  0  0  0  0
 26 25  1  0  0  0  0
 14 54  1  6  0  0  0
 30 32  2  0  0  0  0
  7 47  1  6  0  0  0
  7  8  1  0  0  0  0
 15 16  1  6  0  0  0
 25 24  1  0  0  0  0
 15 17  1  0  0  0  0
 24 35  1  0  0  0  0
 10 11  1  0  0  0  0
 35 33  1  0  0  0  0
  8  9  2  3  0  0  0
 33 28  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  3  2  1  0  0  0  0
  5  6  1  0  0  0  0
  2  1  2  3  0  0  0
  3 23  1  1  0  0  0
 21 14  1  0  0  0  0
  3  4  1  0  0  0  0
 11 12  1  0  0  0  0
 28 29  1  0  0  0  0
 35 36  1  0  0  0  0
 34 80  1  0  0  0  0
 28 75  1  1  0  0  0
 24 70  1  6  0  0  0
 36 82  1  0  0  0  0
 33 79  1  6  0  0  0
 26 71  1  1  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 35 81  1  6  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 10 50  1  1  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  2 39  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
 12 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024617

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OO[C@@]1([H])C(=C([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@](O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])(C([H])=C([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O8/c1-9-27(7,35-25-23(31)22(30)24(17(3)33-25)34-18(4)29)14-11-19-16(2)20(36-32)15-21-26(5,6)12-10-13-28(19,21)8/h9,17,19-25,30-32H,1-2,10-15H2,3-8H3/t17-,19-,20+,21-,22+,23-,24+,25-,27+,28+/m0/s1

> <INCHI_KEY>
YBFOIUOGGJEULY-JYYXZRGASA-N

> <FORMULA>
C28H46O8

> <MOLECULAR_WEIGHT>
510.668

> <EXACT_MASS>
510.319268441

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
55.309446783660576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5S,6S)-6-{[(3S)-5-[(1R,3R,4aS,8aS)-3-hydroperoxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
4.2401436446666665

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.374121003851585

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.605621132796275

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6912975368842265

> <JCHEM_POLAR_SURFACE_AREA>
114.68

> <JCHEM_REFRACTIVITY>
133.9651

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S,6S)-6-{[(3S)-5-[(1R,3R,4aS,8aS)-3-hydroperoxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
    5.8858   -0.0633   -2.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218   -0.3447   -1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    0.4471   -1.2430 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4264    1.6569   -2.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    0.9008    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    1.9226    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    1.4196    0.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0343    0.3735    2.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166    0.0264    2.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -0.2449    2.0251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4907   -1.0244    0.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -1.9132    1.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    0.8456    2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    1.9059    0.9720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4769    2.8595    0.7802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7105    2.0345    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090    3.6068    2.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783    3.8662   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8165   -2.0110   -3.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417   -1.8958   -2.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1514   -2.2063   -3.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738   -1.5616   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945   -2.7411   -3.1854 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1335   -4.1165   -2.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7333   -2.8986   -1.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4967    1.3861   -3.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    2.4473   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.0740   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7502    1.3668    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    0.0124    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7821    2.7994    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933    2.2793    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    0.9251   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -0.7154    3.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073    0.4579    3.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769   -0.9152    2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -1.6273    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    0.3645    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    1.3176    3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    1.3371    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334    2.6937    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694    1.3987   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959    1.3920    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    4.3561    2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857    2.9201    2.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488    4.1470    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    4.6131   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755    3.3375   -1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    5.2532    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    5.2210   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    4.1850   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893    3.0461   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909    4.2197    2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    3.7151    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    2.7124    3.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764   -0.9103   -3.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -0.0198   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    0.3771   -4.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922    1.6462   -3.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029    0.6963   -2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -2.1411   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0416   -2.1730   -2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654   -3.2111   -3.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572   -1.4632   -4.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -2.5969   -4.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   -4.2996   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -3.0943   -2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -2.1139   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 33 34  1  0
 21  7  1  0
 14 13  1  0
 13 10  1  0
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 26 27  1  0
 18 15  1  0
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 21 20  1  0
 20 19  1  0
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 19 18  1  0
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 25 24  1  0
 15 17  1  0
 24 35  1  0
 10 11  1  0
 35 33  1  0
  8  9  2  3
 33 28  1  0
  5  3  1  0
  7  6  1  0
  3  2  1  0
  5  6  1  0
  2  1  2  3
  3 23  1  1
 21 14  1  0
  3  4  1  0
 11 12  1  0
 28 29  1  0
 35 36  1  0
 34 80  1  0
 28 75  1  1
 24 70  1  6
 36 82  1  0
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 26 71  1  1
 27 72  1  0
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 27 74  1  0
 35 81  1  6
 31 76  1  0
 31 77  1  0
 31 78  1  0
  5 43  1  0
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  6 45  1  0
  6 46  1  0
 13 52  1  0
 13 53  1  0
 20 65  1  0
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 19 63  1  0
 19 64  1  0
 18 61  1  0
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 22 67  1  0
 22 68  1  0
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 10 50  1  1
 16 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
  9 48  1  0
  9 49  1  0
  2 39  1  0
  1 37  1  0
  1 38  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
 12 51  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       5.886  -0.063  -2.420  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.922  -0.345  -1.531  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.651   0.447  -1.243  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.426   1.657  -2.166  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.764   0.901   0.247  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.734   1.923   0.783  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.270   1.420   0.924  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.034   0.374   2.026  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.917   0.026   2.981  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.354  -0.245   2.025  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.491  -1.024   0.828  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.631  -1.913   1.040  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.432   0.846   2.082  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.243   1.906   0.972  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.477   2.860   0.780  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.711   2.034   0.322  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.909   3.607   2.055  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.178   3.866  -0.356  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.844   4.581  -0.211  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.316   3.595  -0.107  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.187   2.584   1.065  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.440   3.340   2.393  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.561  -0.486  -1.317  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.224  -0.973  -2.623  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.185  -0.194  -3.220  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.095  -0.347  -2.587  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.030   0.642  -3.276  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.574  -1.818  -2.581  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.817  -2.011  -3.290  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.942  -1.896  -2.531  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.151  -2.206  -3.357  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.974  -1.562  -1.352  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.495  -2.741  -3.185  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.134  -4.117  -2.966  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.838  -2.467  -2.508  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.733  -2.899  -1.132  0.00  0.00           O+0
HETATM   37  H   UNK     0       5.858   0.812  -3.060  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.747  -0.718  -2.521  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.045  -1.245  -0.927  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.497   1.386  -3.225  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.162   2.447  -1.979  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.423   2.074  -2.033  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.750   1.367   0.390  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.751   0.012   0.890  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.782   2.799   0.134  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.093   2.279   1.756  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.051   0.925  -0.024  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.667  -0.715   3.736  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.907   0.458   3.059  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.477  -0.915   2.886  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.154  -1.627   0.258  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.409   0.365   1.974  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.425   1.318   3.070  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.215   1.337   0.029  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.533   2.694   0.020  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.469   1.399  -0.538  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.096   1.392   1.119  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.189   4.356   2.380  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.086   2.920   2.889  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.849   4.147   1.885  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.980   4.613  -0.423  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.176   3.337  -1.319  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.862   5.253   0.653  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.687   5.221  -1.088  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.235   4.185  -0.013  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.389   3.046  -1.054  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.191   4.220   2.510  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.468   3.715   2.440  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.288   2.712   3.275  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.076  -0.910  -3.308  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.010  -0.020  -1.552  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.177   0.377  -4.328  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.592   1.646  -3.266  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.003   0.696  -2.780  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.723  -2.141  -1.545  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.042  -2.173  -2.722  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.065  -3.211  -3.778  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.257  -1.463  -4.151  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.557  -2.597  -4.270  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.382  -4.300  -2.034  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.621  -3.094  -2.948  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.958  -2.114  -0.585  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    3    1   39                                                  
CONECT    3    5    2   23    4                                             
CONECT    4    3   40   41   42                                             
CONECT    5    3    6   43   44                                             
CONECT    6    7    5   45   46                                             
CONECT    7   21   47    8    6                                             
CONECT    8   10    7    9                                                  
CONECT    9    8   48   49                                                  
CONECT   10   13    8   11   50                                             
CONECT   11   10   12                                                       
CONECT   12   11   51                                                       
CONECT   13   14   10   52   53                                             
CONECT   14   13   15   54   21                                             
CONECT   15   18   14   16   17                                             
CONECT   16   15   55   56   57                                             
CONECT   17   15   58   59   60                                             
CONECT   18   15   19   61   62                                             
CONECT   19   20   18   63   64                                             
CONECT   20   21   19   65   66                                             
CONECT   21    7   20   22   14                                             
CONECT   22   21   67   68   69                                             
CONECT   23   24    3                                                       
CONECT   24   23   25   35   70                                             
CONECT   25   26   24                                                       
CONECT   26   27   28   25   71                                             
CONECT   27   26   72   73   74                                             
CONECT   28   26   33   29   75                                             
CONECT   29   30   28                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   76   77   78                                             
CONECT   32   30                                                            
CONECT   33   34   35   28   79                                             
CONECT   34   33   80                                                       
CONECT   35   24   33   36   81                                             
CONECT   36   35   82                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   24                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  168    0
END

RDKit          3D

82 84  0  0  0  0  0  0  0  0999 V2000
    5.8858   -0.0633   -2.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₆O₈

Average Mass

510.6680 Da

Monoisotopic Mass

510.31927 Da

IUPAC Name

(2S,3S,4R,5S,6S)-6-{[(3S)-5-[(1R,3R,4aS,8aS)-3-hydroperoxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

Traditional Name

(2S,3S,4R,5S,6S)-6-{[(3S)-5-[(1R,3R,4aS,8aS)-3-hydroperoxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OO[C@@]1([H])C(=C([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@](O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])(C([H])=C([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H]

InChI Identifier

InChI=1S/C28H46O8/c1-9-27(7,35-25-23(31)22(30)24(17(3)33-25)34-18(4)29)14-11-19-16(2)20(36-32)15-21-26(5,6)12-10-13-28(19,21)8/h9,17,19-25,30-32H,1-2,10-15H2,3-8H3/t17-,19-,20+,21-,22+,23-,24+,25-,27+,28+/m0/s1

InChI Key

YBFOIUOGGJEULY-JYYXZRGASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Aster oharai	JEOL database	Choi, S. Z., et al, J. Nat. Prod. 65, 1102 (2002)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.86	ALOGPS
logP	4.24	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	133.97 m³·mol⁻¹	ChemAxon
Polarizability	55.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Choi, S. Z., et al. (2002). Choi, S. Z., et al, J. Nat. Prod. 65, 1102 (2002). J. Nat. Prod..

Showing NP-Card for 7alpha-hydroperoxylabda-8(17),14-dien-13(R)-ol-4-O-acetyl-alpha-L-6-deoxy+ (NP0024617)

MOL for NP0024617 (7alpha-hydroperoxylabda-8(17),14-dien-13(R)-ol-4-O-acetyl-alpha-L-6-deoxy+)

3D MOL for NP0024617 (7alpha-hydroperoxylabda-8(17),14-dien-13(R)-ol-4-O-acetyl-alpha-L-6-deoxy+)

3D SDF for NP0024617 (7alpha-hydroperoxylabda-8(17),14-dien-13(R)-ol-4-O-acetyl-alpha-L-6-deoxy+)

3D-SDF for NP0024617 (7alpha-hydroperoxylabda-8(17),14-dien-13(R)-ol-4-O-acetyl-alpha-L-6-deoxy+)

PDB for NP0024617 (7alpha-hydroperoxylabda-8(17),14-dien-13(R)-ol-4-O-acetyl-alpha-L-6-deoxy+)

3D PDB for NP0024617 (7alpha-hydroperoxylabda-8(17),14-dien-13(R)-ol-4-O-acetyl-alpha-L-6-deoxy+)

SMILES for NP0024617 (7alpha-hydroperoxylabda-8(17),14-dien-13(R)-ol-4-O-acetyl-alpha-L-6-deoxy+)

INCHI for NP0024617 (7alpha-hydroperoxylabda-8(17),14-dien-13(R)-ol-4-O-acetyl-alpha-L-6-deoxy+)

Structure for NP0024617 (7alpha-hydroperoxylabda-8(17),14-dien-13(R)-ol-4-O-acetyl-alpha-L-6-deoxy+)

3D Structure for NP0024617 (7alpha-hydroperoxylabda-8(17),14-dien-13(R)-ol-4-O-acetyl-alpha-L-6-deoxy+)