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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:05:06 UTC

Update Date

2021-09-26 22:59:02 UTC

HMDB ID

HMDB0248654

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Asebotoxin

Description

Asebotoxin, also known as acetylandromedol or andromedotoxin, belongs to the class of organic compounds known as leucothol and grayanotoxane diterpenoids. These are diterpenoids with a structure based either on the leucothol or the grayanotoxane skeleton. Based on a literature review a significant number of articles have been published on Asebotoxin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Asebotoxin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Asebotoxin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241205382D          

 29 32  0  0  0  0            999 V2000
    1.7789    1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897    1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749    1.8204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    0.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -0.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737    0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825   -0.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861   -1.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690   -2.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481   -1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184   -0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820    0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932   -0.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0103   -1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873   -2.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    0.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END

HMDB0252938
     RDKit          3D
GRAYANOTOXIN I
 65 68  0  0  0  0  0  0  0  0999 V2000
   -2.0403    3.9555    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    2.5132    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720    2.2495    2.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    1.4864    0.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696    0.1783    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595   -0.6066   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373   -0.6971   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -1.3582   -2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -1.0913   -1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507   -0.3306   -1.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    0.7544   -2.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -1.2758   -2.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    0.2223   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    1.7069   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    1.9001    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665    2.8941    0.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    0.5674    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324    0.4023    1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755    0.6588   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -0.4747    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648   -1.5481   -0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217   -1.0310    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -1.2757    2.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -0.3454    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915   -0.7320    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675   -2.0145    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899   -1.9682    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664   -2.1203    1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -2.9543   -0.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328    4.0830   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984    4.3888    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    4.4909    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    0.1295    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2641   -0.2336   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780   -1.2809   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    0.3275   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -1.0499   -3.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743   -2.4613   -2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577   -2.1337   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972    1.5600   -2.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723    1.2461   -2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    0.3958   -3.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -1.9337   -2.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    0.2467   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409    2.3717   -1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    2.0679   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876    2.1623    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    2.6425    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    0.8384    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299    0.9887    2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808   -0.6001    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872   -0.3394   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    1.4699   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024    0.8450   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742   -1.7533    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -2.0846    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -0.9436    3.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    0.7566    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -0.6098    2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -2.8974    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -2.0445    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0252   -2.3321    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583   -3.0125    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560   -1.2266    2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614   -3.7394   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 25  5  1  0
 27  6  1  0
 25  9  1  0
 20 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 26 60  1  0
 26 61  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
M  END


  Mrv0541 02241205382D          

 29 32  0  0  0  0            999 V2000
    1.7789    1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897    1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749    1.8204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    0.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -0.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737    0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825   -0.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861   -1.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690   -2.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481   -1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184   -0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820    0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932   -0.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0103   -1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873   -2.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    0.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248654

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1C2CCC3C1(CC2(C)O)CC(O)C1(O)C(CC(O)C1(C)C)C3(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3

> <INCHI_KEY>
NXCYBYJXCJWMRY-UHFFFAOYSA-N

> <FORMULA>
C22H36O7

> <MOLECULAR_WEIGHT>
412.517

> <EXACT_MASS>
412.246103506

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.06409474314314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecan-16-yl acetate

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
-0.7732914089999983

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.090123969865935

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.059166218188096

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9372971779483015

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
104.1041

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecan-16-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252938
     RDKit          3D
GRAYANOTOXIN I
 65 68  0  0  0  0  0  0  0  0999 V2000
   -2.0403    3.9555    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    2.5132    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720    2.2495    2.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    1.4864    0.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696    0.1783    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595   -0.6066   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373   -0.6971   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -1.3582   -2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -1.0913   -1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507   -0.3306   -1.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    0.7544   -2.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -1.2758   -2.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    0.2223   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    1.7069   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    1.9001    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665    2.8941    0.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    0.5674    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324    0.4023    1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755    0.6588   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -0.4747    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648   -1.5481   -0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217   -1.0310    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -1.2757    2.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -0.3454    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915   -0.7320    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675   -2.0145    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899   -1.9682    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664   -2.1203    1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -2.9543   -0.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328    4.0830   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984    4.3888    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    4.4909    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    0.1295    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2641   -0.2336   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780   -1.2809   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    0.3275   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -1.0499   -3.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743   -2.4613   -2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577   -2.1337   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972    1.5600   -2.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723    1.2461   -2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    0.3958   -3.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -1.9337   -2.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    0.2467   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409    2.3717   -1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    2.0679   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876    2.1623    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    2.6425    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    0.8384    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299    0.9887    2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808   -0.6001    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872   -0.3394   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    1.4699   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024    0.8450   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742   -1.7533    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -2.0846    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -0.9436    3.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    0.7566    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -0.6098    2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -2.8974    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -2.0445    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0252   -2.3321    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583   -3.0125    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560   -1.2266    2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614   -3.7394   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 25  5  1  0
 27  6  1  0
 25  9  1  0
 20 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 26 60  1  0
 26 61  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.321   3.481   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.034   2.683   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.700   3.398   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.089   0.938   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.842  -0.450   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.637   0.172   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.369   1.596   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.938   1.653   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.700   0.261   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.954  -1.178   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.654  -2.187   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.270  -1.391   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.806  -2.493   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.308  -1.443   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.781  -2.503   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.283  -2.801   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.982  -4.363   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.426  -1.795   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.623  -3.381   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.381  -0.281   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.806   0.229   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.732  -0.969   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.254  -0.730   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.879  -2.220   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.353  -2.753   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.190  -3.762   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.175   0.634   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.358   1.712   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.921   2.211   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   27                                                  
CONECT   10    9    5   11   15                                             
CONECT   11   10   12                                                       
CONECT   12   11    6   13   14                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   24                                             
CONECT   19   18                                                            
CONECT   20   18   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   18   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   20    9   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0252938
HETATM    1  C1  UNL     1      -2.040   3.955   0.589  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.188   2.513   0.956  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.472   2.249   2.151  1.00  0.00           O  
HETATM    4  O2  UNL     1      -2.031   1.486   0.072  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.170   0.178   0.427  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.259  -0.607  -0.237  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.937  -0.697  -1.682  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.647  -1.358  -2.010  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.514  -1.091  -1.055  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.551  -0.331  -1.758  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.030   0.754  -2.702  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.097  -1.276  -2.697  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.683   0.222  -1.039  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.594   1.707  -0.662  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.477   1.900   0.531  1.00  0.00           C  
HETATM   16  O4  UNL     1       3.466   2.894   0.329  1.00  0.00           O  
HETATM   17  C13 UNL     1       3.231   0.567   0.599  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.932   0.402   1.859  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.275   0.659  -0.512  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.259  -0.475   0.140  1.00  0.00           C  
HETATM   21  O5  UNL     1       3.065  -1.548  -0.327  1.00  0.00           O  
HETATM   22  C17 UNL     1       1.322  -1.031   1.114  1.00  0.00           C  
HETATM   23  O6  UNL     1       1.851  -1.276   2.377  1.00  0.00           O  
HETATM   24  C18 UNL     1       0.016  -0.345   1.292  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.992  -0.732   0.280  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.667  -2.015   0.848  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.090  -1.968   0.403  1.00  0.00           C  
HETATM   28  C22 UNL     1      -3.966  -2.120   1.630  1.00  0.00           C  
HETATM   29  O7  UNL     1      -3.449  -2.954  -0.487  1.00  0.00           O  
HETATM   30  H1  UNL     1      -2.233   4.083  -0.495  1.00  0.00           H  
HETATM   31  H2  UNL     1      -1.098   4.389   0.934  1.00  0.00           H  
HETATM   32  H3  UNL     1      -2.865   4.491   1.124  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.424   0.130   1.533  1.00  0.00           H  
HETATM   34  H5  UNL     1      -4.264  -0.234  -0.084  1.00  0.00           H  
HETATM   35  H6  UNL     1      -3.778  -1.281  -2.164  1.00  0.00           H  
HETATM   36  H7  UNL     1      -3.062   0.328  -2.122  1.00  0.00           H  
HETATM   37  H8  UNL     1      -1.399  -1.050  -3.070  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.874  -2.461  -2.139  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.058  -2.134  -0.904  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.797   1.560  -2.841  1.00  0.00           H  
HETATM   41  H12 UNL     1      -0.872   1.246  -2.378  1.00  0.00           H  
HETATM   42  H13 UNL     1      -0.152   0.396  -3.741  1.00  0.00           H  
HETATM   43  H14 UNL     1       0.435  -1.934  -2.953  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.560   0.247  -1.773  1.00  0.00           H  
HETATM   45  H16 UNL     1       2.041   2.372  -1.464  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.573   2.068  -0.573  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.988   2.162   1.456  1.00  0.00           H  
HETATM   48  H19 UNL     1       4.322   2.643   0.721  1.00  0.00           H  
HETATM   49  H20 UNL     1       4.978   0.838   1.822  1.00  0.00           H  
HETATM   50  H21 UNL     1       3.430   0.989   2.660  1.00  0.00           H  
HETATM   51  H22 UNL     1       4.081  -0.600   2.270  1.00  0.00           H  
HETATM   52  H23 UNL     1       4.387  -0.339  -1.030  1.00  0.00           H  
HETATM   53  H24 UNL     1       4.092   1.470  -1.213  1.00  0.00           H  
HETATM   54  H25 UNL     1       5.302   0.845  -0.083  1.00  0.00           H  
HETATM   55  H26 UNL     1       3.674  -1.753   0.427  1.00  0.00           H  
HETATM   56  H27 UNL     1       1.070  -2.085   0.780  1.00  0.00           H  
HETATM   57  H28 UNL     1       1.286  -0.944   3.099  1.00  0.00           H  
HETATM   58  H29 UNL     1       0.060   0.757   1.344  1.00  0.00           H  
HETATM   59  H30 UNL     1      -0.402  -0.610   2.315  1.00  0.00           H  
HETATM   60  H31 UNL     1      -1.156  -2.897   0.420  1.00  0.00           H  
HETATM   61  H32 UNL     1      -1.566  -2.045   1.951  1.00  0.00           H  
HETATM   62  H33 UNL     1      -5.025  -2.332   1.358  1.00  0.00           H  
HETATM   63  H34 UNL     1      -3.558  -3.013   2.182  1.00  0.00           H  
HETATM   64  H35 UNL     1      -3.856  -1.227   2.274  1.00  0.00           H  
HETATM   65  H36 UNL     1      -3.861  -3.739  -0.072  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   25   33
CONECT    6    7   27   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   25   39
CONECT   10   11   12   13
CONECT   11   40   41   42
CONECT   12   43
CONECT   13   14   20   44
CONECT   14   15   45   46
CONECT   15   16   17   47
CONECT   16   48
CONECT   17   18   19   20
CONECT   18   49   50   51
CONECT   19   52   53   54
CONECT   20   21   22
CONECT   21   55
CONECT   22   23   24   56
CONECT   23   57
CONECT   24   25   58   59
CONECT   25   26
CONECT   26   27   60   61
CONECT   27   28   29
CONECT   28   62   63   64
CONECT   29   65
END

HMDB0252938
     RDKit          3D
GRAYANOTOXIN I
 65 68  0  0  0  0  0  0  0  0999 V2000
   -2.0403    3.9555    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    2.5132    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720    2.2495    2.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    1.4864    0.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696    0.1783    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595   -0.6066   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373   -0.6971   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -1.3582   -2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -1.0913   -1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507   -0.3306   -1.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    0.7544   -2.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -1.2758   -2.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    0.2223   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    1.7069   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    1.9001    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665    2.8941    0.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    0.5674    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324    0.4023    1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755    0.6588   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -0.4747    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648   -1.5481   -0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217   -1.0310    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -1.2757    2.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -0.3454    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915   -0.7320    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675   -2.0145    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899   -1.9682    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664   -2.1203    1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -2.9543   -0.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328    4.0830   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984    4.3888    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    4.4909    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    0.1295    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2641   -0.2336   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780   -1.2809   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    0.3275   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -1.0499   -3.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743   -2.4613   -2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577   -2.1337   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972    1.5600   -2.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723    1.2461   -2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    0.3958   -3.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -1.9337   -2.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    0.2467   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409    2.3717   -1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    2.0679   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876    2.1623    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    2.6425    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    0.8384    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299    0.9887    2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808   -0.6001    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872   -0.3394   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    1.4699   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024    0.8450   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742   -1.7533    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -2.0846    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -0.9436    3.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    0.7566    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -0.6098    2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -2.8974    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -2.0445    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0252   -2.3321    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583   -3.0125    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560   -1.2266    2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614   -3.7394   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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  1 30  1  0
  1 31  1  0
  1 32  1  0
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 28 64  1  0
 29 65  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Acetylandromedol	HMDB
Andromedotoxin	HMDB
Grayanotoxin I	MeSH

Chemical Formula

C₂₂H₃₆O₇

Average Molecular Weight

412.517

Monoisotopic Molecular Weight

412.246103506

IUPAC Name

3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecan-16-yl acetate

Traditional Name

3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecan-16-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C2CCC3C1(CC2(C)O)CC(O)C1(O)C(CC(O)C1(C)C)C3(C)O

InChI Identifier

InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3

InChI Key

NXCYBYJXCJWMRY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leucothol and grayanotoxane diterpenoids. These are diterpenoids with a structure based either on the leucothol or the grayanotoxane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Leucothol and grayanotoxane diterpenoids

Alternative Parents

Substituents

Grayanotoxane diterpenoid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Cytoplasm (HMDB: HMDB0252938)
Extracellular (HMDB: HMDB0252938)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Industrial application

Antihypertensive agent (HMDB: HMDB0252938)
Neuromuscular agent (HMDB: HMDB0252938)

Biological role

Metabolite (HMDB: HMDB0252938)
Phytotoxin (HMDB: HMDB0252938)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.66	ALOGPS
logP	-0.77	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	13.06	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	104.1 m³·mol⁻¹	ChemAxon
Polarizability	44.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	196.873	30932474
DeepCCS	[M-H]-	194.515	30932474
DeepCCS	[M-2H]-	228.349	30932474
DeepCCS	[M+Na]+	203.577	30932474
AllCCS	[M+H]+	197.1	32859911
AllCCS	[M+H-H2O]+	194.9	32859911
AllCCS	[M+NH4]+	199.0	32859911
AllCCS	[M+Na]+	199.6	32859911
AllCCS	[M-H]-	200.7	32859911
AllCCS	[M+Na-2H]-	201.6	32859911
AllCCS	[M+HCOO]-	202.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.606 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.46 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asebotoxin,1TMS,isomer #1	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O)CC13CC2(C)O[Si](C)(C)C	3387.4	Semi standard non polar	33892256
Asebotoxin,1TMS,isomer #1	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O)CC13CC2(C)O[Si](C)(C)C	3092.9	Standard non polar	33892256
Asebotoxin,1TMS,isomer #1	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O)CC13CC2(C)O[Si](C)(C)C	3508.1	Standard polar	33892256
Asebotoxin,1TMS,isomer #2	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O[Si](C)(C)C)CC13CC2(C)O	3321.0	Semi standard non polar	33892256
Asebotoxin,1TMS,isomer #2	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O[Si](C)(C)C)CC13CC2(C)O	3075.8	Standard non polar	33892256
Asebotoxin,1TMS,isomer #2	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O[Si](C)(C)C)CC13CC2(C)O	3490.9	Standard polar	33892256
Asebotoxin,1TMS,isomer #3	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O[Si](C)(C)C)C(O)CC13CC2(C)O	3271.5	Semi standard non polar	33892256
Asebotoxin,1TMS,isomer #3	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O[Si](C)(C)C)C(O)CC13CC2(C)O	3115.2	Standard non polar	33892256
Asebotoxin,1TMS,isomer #3	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O[Si](C)(C)C)C(O)CC13CC2(C)O	3480.7	Standard polar	33892256
Asebotoxin,1TMS,isomer #4	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C)C(C)(C)C4(O)C(O)CC13CC2(C)O	3340.1	Semi standard non polar	33892256
Asebotoxin,1TMS,isomer #4	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C)C(C)(C)C4(O)C(O)CC13CC2(C)O	3117.0	Standard non polar	33892256
Asebotoxin,1TMS,isomer #4	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C)C(C)(C)C4(O)C(O)CC13CC2(C)O	3461.0	Standard polar	33892256
Asebotoxin,1TMS,isomer #5	CC(=O)OC1C2CCC3C1(CC(O)C1(O)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O	3324.6	Semi standard non polar	33892256
Asebotoxin,1TMS,isomer #5	CC(=O)OC1C2CCC3C1(CC(O)C1(O)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O	3108.8	Standard non polar	33892256
Asebotoxin,1TMS,isomer #5	CC(=O)OC1C2CCC3C1(CC(O)C1(O)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O	3500.9	Standard polar	33892256
Asebotoxin,2TMS,isomer #1	CC(=O)OC1C2CCC3C1(CC(O)C1(O)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O[Si](C)(C)C	3283.1	Semi standard non polar	33892256
Asebotoxin,2TMS,isomer #1	CC(=O)OC1C2CCC3C1(CC(O)C1(O)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O[Si](C)(C)C	3122.4	Standard non polar	33892256
Asebotoxin,2TMS,isomer #1	CC(=O)OC1C2CCC3C1(CC(O)C1(O)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O[Si](C)(C)C	3468.0	Standard polar	33892256
Asebotoxin,2TMS,isomer #10	CC(=O)OC1C2CCC3C1(CC(O)C1(O)C(CC(O[Si](C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O	3248.7	Semi standard non polar	33892256
Asebotoxin,2TMS,isomer #10	CC(=O)OC1C2CCC3C1(CC(O)C1(O)C(CC(O[Si](C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O	3139.6	Standard non polar	33892256
Asebotoxin,2TMS,isomer #10	CC(=O)OC1C2CCC3C1(CC(O)C1(O)C(CC(O[Si](C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O	3423.5	Standard polar	33892256
Asebotoxin,2TMS,isomer #2	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C)C(C)(C)C4(O)C(O)CC13CC2(C)O[Si](C)(C)C	3293.3	Semi standard non polar	33892256
Asebotoxin,2TMS,isomer #2	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C)C(C)(C)C4(O)C(O)CC13CC2(C)O[Si](C)(C)C	3123.0	Standard non polar	33892256
Asebotoxin,2TMS,isomer #2	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C)C(C)(C)C4(O)C(O)CC13CC2(C)O[Si](C)(C)C	3434.8	Standard polar	33892256
Asebotoxin,2TMS,isomer #3	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O[Si](C)(C)C)C(O)CC13CC2(C)O[Si](C)(C)C	3223.4	Semi standard non polar	33892256
Asebotoxin,2TMS,isomer #3	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O[Si](C)(C)C)C(O)CC13CC2(C)O[Si](C)(C)C	3135.2	Standard non polar	33892256
Asebotoxin,2TMS,isomer #3	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O[Si](C)(C)C)C(O)CC13CC2(C)O[Si](C)(C)C	3444.5	Standard polar	33892256
Asebotoxin,2TMS,isomer #4	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O[Si](C)(C)C)CC13CC2(C)O[Si](C)(C)C	3266.1	Semi standard non polar	33892256
Asebotoxin,2TMS,isomer #4	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O[Si](C)(C)C)CC13CC2(C)O[Si](C)(C)C	3085.5	Standard non polar	33892256
Asebotoxin,2TMS,isomer #4	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O[Si](C)(C)C)CC13CC2(C)O[Si](C)(C)C	3458.7	Standard polar	33892256
Asebotoxin,2TMS,isomer #5	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C)C1(O)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O	3225.2	Semi standard non polar	33892256
Asebotoxin,2TMS,isomer #5	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C)C1(O)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O	3104.2	Standard non polar	33892256
Asebotoxin,2TMS,isomer #5	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C)C1(O)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O	3453.5	Standard polar	33892256
Asebotoxin,2TMS,isomer #6	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C)C(C)(C)C4(O)C(O[Si](C)(C)C)CC13CC2(C)O	3236.3	Semi standard non polar	33892256
Asebotoxin,2TMS,isomer #6	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C)C(C)(C)C4(O)C(O[Si](C)(C)C)CC13CC2(C)O	3106.6	Standard non polar	33892256
Asebotoxin,2TMS,isomer #6	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C)C(C)(C)C4(O)C(O[Si](C)(C)C)CC13CC2(C)O	3419.9	Standard polar	33892256
Asebotoxin,2TMS,isomer #7	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)CC13CC2(C)O	3191.1	Semi standard non polar	33892256
Asebotoxin,2TMS,isomer #7	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)CC13CC2(C)O	3117.6	Standard non polar	33892256
Asebotoxin,2TMS,isomer #7	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)CC13CC2(C)O	3432.8	Standard polar	33892256
Asebotoxin,2TMS,isomer #8	CC(=O)OC1C2CCC3C1(CC(O)C1(O[Si](C)(C)C)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O	3194.9	Semi standard non polar	33892256
Asebotoxin,2TMS,isomer #8	CC(=O)OC1C2CCC3C1(CC(O)C1(O[Si](C)(C)C)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O	3152.6	Standard non polar	33892256
Asebotoxin,2TMS,isomer #8	CC(=O)OC1C2CCC3C1(CC(O)C1(O[Si](C)(C)C)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O	3440.4	Standard polar	33892256
Asebotoxin,2TMS,isomer #9	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C)C(C)(C)C4(O[Si](C)(C)C)C(O)CC13CC2(C)O	3186.6	Semi standard non polar	33892256
Asebotoxin,2TMS,isomer #9	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C)C(C)(C)C4(O[Si](C)(C)C)C(O)CC13CC2(C)O	3156.1	Standard non polar	33892256
Asebotoxin,2TMS,isomer #9	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C)C(C)(C)C4(O[Si](C)(C)C)C(O)CC13CC2(C)O	3385.6	Standard polar	33892256
Asebotoxin,3TMS,isomer #1	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C)C1(O)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O[Si](C)(C)C	3146.8	Semi standard non polar	33892256
Asebotoxin,3TMS,isomer #1	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C)C1(O)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O[Si](C)(C)C	3079.7	Standard non polar	33892256
Asebotoxin,3TMS,isomer #1	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C)C1(O)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O[Si](C)(C)C	3396.6	Standard polar	33892256
Asebotoxin,3TMS,isomer #10	CC(=O)OC1C2CCC3C1(CC(O)C1(O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O	3093.7	Semi standard non polar	33892256
Asebotoxin,3TMS,isomer #10	CC(=O)OC1C2CCC3C1(CC(O)C1(O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O	3148.8	Standard non polar	33892256
Asebotoxin,3TMS,isomer #10	CC(=O)OC1C2CCC3C1(CC(O)C1(O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O	3318.7	Standard polar	33892256
Asebotoxin,3TMS,isomer #2	CC(=O)OC1C2CCC3C1(CC(O)C1(O[Si](C)(C)C)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O[Si](C)(C)C	3117.8	Semi standard non polar	33892256
Asebotoxin,3TMS,isomer #2	CC(=O)OC1C2CCC3C1(CC(O)C1(O[Si](C)(C)C)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O[Si](C)(C)C	3126.4	Standard non polar	33892256
Asebotoxin,3TMS,isomer #2	CC(=O)OC1C2CCC3C1(CC(O)C1(O[Si](C)(C)C)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O[Si](C)(C)C	3379.4	Standard polar	33892256
Asebotoxin,3TMS,isomer #3	CC(=O)OC1C2CCC3C1(CC(O)C1(O)C(CC(O[Si](C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O[Si](C)(C)C	3169.9	Semi standard non polar	33892256
Asebotoxin,3TMS,isomer #3	CC(=O)OC1C2CCC3C1(CC(O)C1(O)C(CC(O[Si](C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O[Si](C)(C)C	3115.1	Standard non polar	33892256
Asebotoxin,3TMS,isomer #3	CC(=O)OC1C2CCC3C1(CC(O)C1(O)C(CC(O[Si](C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O[Si](C)(C)C	3374.0	Standard polar	33892256
Asebotoxin,3TMS,isomer #4	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C)C(C)(C)C4(O[Si](C)(C)C)C(O)CC13CC2(C)O[Si](C)(C)C	3121.0	Semi standard non polar	33892256
Asebotoxin,3TMS,isomer #4	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C)C(C)(C)C4(O[Si](C)(C)C)C(O)CC13CC2(C)O[Si](C)(C)C	3133.0	Standard non polar	33892256
Asebotoxin,3TMS,isomer #4	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C)C(C)(C)C4(O[Si](C)(C)C)C(O)CC13CC2(C)O[Si](C)(C)C	3323.3	Standard polar	33892256
Asebotoxin,3TMS,isomer #5	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C)C(C)(C)C4(O)C(O[Si](C)(C)C)CC13CC2(C)O[Si](C)(C)C	3166.6	Semi standard non polar	33892256
Asebotoxin,3TMS,isomer #5	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C)C(C)(C)C4(O)C(O[Si](C)(C)C)CC13CC2(C)O[Si](C)(C)C	3094.2	Standard non polar	33892256
Asebotoxin,3TMS,isomer #5	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C)C(C)(C)C4(O)C(O[Si](C)(C)C)CC13CC2(C)O[Si](C)(C)C	3374.0	Standard polar	33892256
Asebotoxin,3TMS,isomer #6	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)CC13CC2(C)O[Si](C)(C)C	3119.3	Semi standard non polar	33892256
Asebotoxin,3TMS,isomer #6	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)CC13CC2(C)O[Si](C)(C)C	3094.0	Standard non polar	33892256
Asebotoxin,3TMS,isomer #6	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)CC13CC2(C)O[Si](C)(C)C	3374.2	Standard polar	33892256
Asebotoxin,3TMS,isomer #7	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O	3098.0	Semi standard non polar	33892256
Asebotoxin,3TMS,isomer #7	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O	3111.4	Standard non polar	33892256
Asebotoxin,3TMS,isomer #7	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O	3374.9	Standard polar	33892256
Asebotoxin,3TMS,isomer #8	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C)C1(O)C(CC(O[Si](C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O	3131.4	Semi standard non polar	33892256
Asebotoxin,3TMS,isomer #8	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C)C1(O)C(CC(O[Si](C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O	3102.1	Standard non polar	33892256
Asebotoxin,3TMS,isomer #8	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C)C1(O)C(CC(O[Si](C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O	3364.9	Standard polar	33892256
Asebotoxin,3TMS,isomer #9	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C)C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)CC13CC2(C)O	3109.9	Semi standard non polar	33892256
Asebotoxin,3TMS,isomer #9	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C)C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)CC13CC2(C)O	3120.1	Standard non polar	33892256
Asebotoxin,3TMS,isomer #9	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C)C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)CC13CC2(C)O	3316.5	Standard polar	33892256
Asebotoxin,4TMS,isomer #1	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O[Si](C)(C)C	3068.1	Semi standard non polar	33892256
Asebotoxin,4TMS,isomer #1	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O[Si](C)(C)C	3046.1	Standard non polar	33892256
Asebotoxin,4TMS,isomer #1	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O[Si](C)(C)C	3260.8	Standard polar	33892256
Asebotoxin,4TMS,isomer #2	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C)C1(O)C(CC(O[Si](C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O[Si](C)(C)C	3078.6	Semi standard non polar	33892256
Asebotoxin,4TMS,isomer #2	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C)C1(O)C(CC(O[Si](C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O[Si](C)(C)C	3052.1	Standard non polar	33892256
Asebotoxin,4TMS,isomer #2	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C)C1(O)C(CC(O[Si](C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O[Si](C)(C)C	3256.7	Standard polar	33892256
Asebotoxin,4TMS,isomer #3	CC(=O)OC1C2CCC3C1(CC(O)C1(O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O[Si](C)(C)C	3055.8	Semi standard non polar	33892256
Asebotoxin,4TMS,isomer #3	CC(=O)OC1C2CCC3C1(CC(O)C1(O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O[Si](C)(C)C	3104.0	Standard non polar	33892256
Asebotoxin,4TMS,isomer #3	CC(=O)OC1C2CCC3C1(CC(O)C1(O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O[Si](C)(C)C	3201.4	Standard polar	33892256
Asebotoxin,4TMS,isomer #4	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C)C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)CC13CC2(C)O[Si](C)(C)C	3078.1	Semi standard non polar	33892256
Asebotoxin,4TMS,isomer #4	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C)C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)CC13CC2(C)O[Si](C)(C)C	3073.5	Standard non polar	33892256
Asebotoxin,4TMS,isomer #4	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C)C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)CC13CC2(C)O[Si](C)(C)C	3201.1	Standard polar	33892256
Asebotoxin,4TMS,isomer #5	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O	3059.4	Semi standard non polar	33892256
Asebotoxin,4TMS,isomer #5	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O	3087.4	Standard non polar	33892256
Asebotoxin,4TMS,isomer #5	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O	3201.5	Standard polar	33892256
Asebotoxin,5TMS,isomer #1	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O[Si](C)(C)C	3024.4	Semi standard non polar	33892256
Asebotoxin,5TMS,isomer #1	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O[Si](C)(C)C	3020.3	Standard non polar	33892256
Asebotoxin,5TMS,isomer #1	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C)CC2(C)O[Si](C)(C)C	3089.7	Standard polar	33892256
Asebotoxin,1TBDMS,isomer #1	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O)CC13CC2(C)O[Si](C)(C)C(C)(C)C	3623.9	Semi standard non polar	33892256
Asebotoxin,1TBDMS,isomer #1	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O)CC13CC2(C)O[Si](C)(C)C(C)(C)C	3366.3	Standard non polar	33892256
Asebotoxin,1TBDMS,isomer #1	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O)CC13CC2(C)O[Si](C)(C)C(C)(C)C	3631.9	Standard polar	33892256
Asebotoxin,1TBDMS,isomer #2	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)CC13CC2(C)O	3563.1	Semi standard non polar	33892256
Asebotoxin,1TBDMS,isomer #2	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)CC13CC2(C)O	3362.6	Standard non polar	33892256
Asebotoxin,1TBDMS,isomer #2	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)CC13CC2(C)O	3637.5	Standard polar	33892256
Asebotoxin,1TBDMS,isomer #3	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)CC13CC2(C)O	3525.9	Semi standard non polar	33892256
Asebotoxin,1TBDMS,isomer #3	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)CC13CC2(C)O	3376.7	Standard non polar	33892256
Asebotoxin,1TBDMS,isomer #3	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)CC13CC2(C)O	3605.2	Standard polar	33892256
Asebotoxin,1TBDMS,isomer #4	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4(O)C(O)CC13CC2(C)O	3589.5	Semi standard non polar	33892256
Asebotoxin,1TBDMS,isomer #4	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4(O)C(O)CC13CC2(C)O	3396.1	Standard non polar	33892256
Asebotoxin,1TBDMS,isomer #4	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4(O)C(O)CC13CC2(C)O	3611.1	Standard polar	33892256
Asebotoxin,1TBDMS,isomer #5	CC(=O)OC1C2CCC3C1(CC(O)C1(O)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O	3573.5	Semi standard non polar	33892256
Asebotoxin,1TBDMS,isomer #5	CC(=O)OC1C2CCC3C1(CC(O)C1(O)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O	3376.3	Standard non polar	33892256
Asebotoxin,1TBDMS,isomer #5	CC(=O)OC1C2CCC3C1(CC(O)C1(O)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O	3629.5	Standard polar	33892256
Asebotoxin,2TBDMS,isomer #1	CC(=O)OC1C2CCC3C1(CC(O)C1(O)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O[Si](C)(C)C(C)(C)C	3774.1	Semi standard non polar	33892256
Asebotoxin,2TBDMS,isomer #1	CC(=O)OC1C2CCC3C1(CC(O)C1(O)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O[Si](C)(C)C(C)(C)C	3617.8	Standard non polar	33892256
Asebotoxin,2TBDMS,isomer #1	CC(=O)OC1C2CCC3C1(CC(O)C1(O)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O[Si](C)(C)C(C)(C)C	3668.8	Standard polar	33892256
Asebotoxin,2TBDMS,isomer #10	CC(=O)OC1C2CCC3C1(CC(O)C1(O)C(CC(O[Si](C)(C)C(C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O	3747.7	Semi standard non polar	33892256
Asebotoxin,2TBDMS,isomer #10	CC(=O)OC1C2CCC3C1(CC(O)C1(O)C(CC(O[Si](C)(C)C(C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O	3640.9	Standard non polar	33892256
Asebotoxin,2TBDMS,isomer #10	CC(=O)OC1C2CCC3C1(CC(O)C1(O)C(CC(O[Si](C)(C)C(C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O	3641.6	Standard polar	33892256
Asebotoxin,2TBDMS,isomer #2	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4(O)C(O)CC13CC2(C)O[Si](C)(C)C(C)(C)C	3797.0	Semi standard non polar	33892256
Asebotoxin,2TBDMS,isomer #2	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4(O)C(O)CC13CC2(C)O[Si](C)(C)C(C)(C)C	3633.4	Standard non polar	33892256
Asebotoxin,2TBDMS,isomer #2	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4(O)C(O)CC13CC2(C)O[Si](C)(C)C(C)(C)C	3649.1	Standard polar	33892256
Asebotoxin,2TBDMS,isomer #3	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)CC13CC2(C)O[Si](C)(C)C(C)(C)C	3710.7	Semi standard non polar	33892256
Asebotoxin,2TBDMS,isomer #3	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)CC13CC2(C)O[Si](C)(C)C(C)(C)C	3632.0	Standard non polar	33892256
Asebotoxin,2TBDMS,isomer #3	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)CC13CC2(C)O[Si](C)(C)C(C)(C)C	3638.8	Standard polar	33892256
Asebotoxin,2TBDMS,isomer #4	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)CC13CC2(C)O[Si](C)(C)C(C)(C)C	3739.5	Semi standard non polar	33892256
Asebotoxin,2TBDMS,isomer #4	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)CC13CC2(C)O[Si](C)(C)C(C)(C)C	3595.3	Standard non polar	33892256
Asebotoxin,2TBDMS,isomer #4	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)CC13CC2(C)O[Si](C)(C)C(C)(C)C	3672.9	Standard polar	33892256
Asebotoxin,2TBDMS,isomer #5	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C(C)(C)C)C1(O)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O	3696.9	Semi standard non polar	33892256
Asebotoxin,2TBDMS,isomer #5	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C(C)(C)C)C1(O)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O	3605.0	Standard non polar	33892256
Asebotoxin,2TBDMS,isomer #5	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C(C)(C)C)C1(O)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O	3669.5	Standard polar	33892256
Asebotoxin,2TBDMS,isomer #6	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)CC13CC2(C)O	3727.3	Semi standard non polar	33892256
Asebotoxin,2TBDMS,isomer #6	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)CC13CC2(C)O	3623.7	Standard non polar	33892256
Asebotoxin,2TBDMS,isomer #6	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)CC13CC2(C)O	3648.8	Standard polar	33892256
Asebotoxin,2TBDMS,isomer #7	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC13CC2(C)O	3695.5	Semi standard non polar	33892256
Asebotoxin,2TBDMS,isomer #7	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC13CC2(C)O	3624.3	Standard non polar	33892256
Asebotoxin,2TBDMS,isomer #7	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC13CC2(C)O	3644.8	Standard polar	33892256
Asebotoxin,2TBDMS,isomer #8	CC(=O)OC1C2CCC3C1(CC(O)C1(O[Si](C)(C)C(C)(C)C)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O	3679.6	Semi standard non polar	33892256
Asebotoxin,2TBDMS,isomer #8	CC(=O)OC1C2CCC3C1(CC(O)C1(O[Si](C)(C)C(C)(C)C)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O	3642.2	Standard non polar	33892256
Asebotoxin,2TBDMS,isomer #8	CC(=O)OC1C2CCC3C1(CC(O)C1(O[Si](C)(C)C(C)(C)C)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O	3639.8	Standard polar	33892256
Asebotoxin,2TBDMS,isomer #9	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)CC13CC2(C)O	3676.5	Semi standard non polar	33892256
Asebotoxin,2TBDMS,isomer #9	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)CC13CC2(C)O	3656.0	Standard non polar	33892256
Asebotoxin,2TBDMS,isomer #9	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)CC13CC2(C)O	3602.2	Standard polar	33892256
Asebotoxin,3TBDMS,isomer #1	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C(C)(C)C)C1(O)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O[Si](C)(C)C(C)(C)C	3862.0	Semi standard non polar	33892256
Asebotoxin,3TBDMS,isomer #1	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C(C)(C)C)C1(O)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O[Si](C)(C)C(C)(C)C	3756.1	Standard non polar	33892256
Asebotoxin,3TBDMS,isomer #1	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C(C)(C)C)C1(O)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O[Si](C)(C)C(C)(C)C	3668.1	Standard polar	33892256
Asebotoxin,3TBDMS,isomer #10	CC(=O)OC1C2CCC3C1(CC(O)C1(O[Si](C)(C)C(C)(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O	3813.9	Semi standard non polar	33892256
Asebotoxin,3TBDMS,isomer #10	CC(=O)OC1C2CCC3C1(CC(O)C1(O[Si](C)(C)C(C)(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O	3824.3	Standard non polar	33892256
Asebotoxin,3TBDMS,isomer #10	CC(=O)OC1C2CCC3C1(CC(O)C1(O[Si](C)(C)C(C)(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O	3591.9	Standard polar	33892256
Asebotoxin,3TBDMS,isomer #2	CC(=O)OC1C2CCC3C1(CC(O)C1(O[Si](C)(C)C(C)(C)C)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O[Si](C)(C)C(C)(C)C	3845.6	Semi standard non polar	33892256
Asebotoxin,3TBDMS,isomer #2	CC(=O)OC1C2CCC3C1(CC(O)C1(O[Si](C)(C)C(C)(C)C)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O[Si](C)(C)C(C)(C)C	3794.7	Standard non polar	33892256
Asebotoxin,3TBDMS,isomer #2	CC(=O)OC1C2CCC3C1(CC(O)C1(O[Si](C)(C)C(C)(C)C)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O[Si](C)(C)C(C)(C)C	3637.1	Standard polar	33892256
Asebotoxin,3TBDMS,isomer #3	CC(=O)OC1C2CCC3C1(CC(O)C1(O)C(CC(O[Si](C)(C)C(C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O[Si](C)(C)C(C)(C)C	3914.4	Semi standard non polar	33892256
Asebotoxin,3TBDMS,isomer #3	CC(=O)OC1C2CCC3C1(CC(O)C1(O)C(CC(O[Si](C)(C)C(C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O[Si](C)(C)C(C)(C)C	3792.5	Standard non polar	33892256
Asebotoxin,3TBDMS,isomer #3	CC(=O)OC1C2CCC3C1(CC(O)C1(O)C(CC(O[Si](C)(C)C(C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O[Si](C)(C)C(C)(C)C	3646.6	Standard polar	33892256
Asebotoxin,3TBDMS,isomer #4	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)CC13CC2(C)O[Si](C)(C)C(C)(C)C	3837.5	Semi standard non polar	33892256
Asebotoxin,3TBDMS,isomer #4	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)CC13CC2(C)O[Si](C)(C)C(C)(C)C	3819.1	Standard non polar	33892256
Asebotoxin,3TBDMS,isomer #4	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)CC13CC2(C)O[Si](C)(C)C(C)(C)C	3592.0	Standard polar	33892256
Asebotoxin,3TBDMS,isomer #5	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)CC13CC2(C)O[Si](C)(C)C(C)(C)C	3887.4	Semi standard non polar	33892256
Asebotoxin,3TBDMS,isomer #5	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)CC13CC2(C)O[Si](C)(C)C(C)(C)C	3782.3	Standard non polar	33892256
Asebotoxin,3TBDMS,isomer #5	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)CC13CC2(C)O[Si](C)(C)C(C)(C)C	3656.4	Standard polar	33892256
Asebotoxin,3TBDMS,isomer #6	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC13CC2(C)O[Si](C)(C)C(C)(C)C	3860.0	Semi standard non polar	33892256
Asebotoxin,3TBDMS,isomer #6	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC13CC2(C)O[Si](C)(C)C(C)(C)C	3783.0	Standard non polar	33892256
Asebotoxin,3TBDMS,isomer #6	CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC13CC2(C)O[Si](C)(C)C(C)(C)C	3644.1	Standard polar	33892256
Asebotoxin,3TBDMS,isomer #7	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O	3832.4	Semi standard non polar	33892256
Asebotoxin,3TBDMS,isomer #7	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O	3788.1	Standard non polar	33892256
Asebotoxin,3TBDMS,isomer #7	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O	3646.7	Standard polar	33892256
Asebotoxin,3TBDMS,isomer #8	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C(C)(C)C)C1(O)C(CC(O[Si](C)(C)C(C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O	3852.5	Semi standard non polar	33892256
Asebotoxin,3TBDMS,isomer #8	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C(C)(C)C)C1(O)C(CC(O[Si](C)(C)C(C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O	3784.1	Standard non polar	33892256
Asebotoxin,3TBDMS,isomer #8	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C(C)(C)C)C1(O)C(CC(O[Si](C)(C)C(C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O	3648.4	Standard polar	33892256
Asebotoxin,3TBDMS,isomer #9	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC13CC2(C)O	3839.8	Semi standard non polar	33892256
Asebotoxin,3TBDMS,isomer #9	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC13CC2(C)O	3815.1	Standard non polar	33892256
Asebotoxin,3TBDMS,isomer #9	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC13CC2(C)O	3599.6	Standard polar	33892256
Asebotoxin,4TBDMS,isomer #1	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O[Si](C)(C)C(C)(C)C	3987.7	Semi standard non polar	33892256
Asebotoxin,4TBDMS,isomer #1	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O[Si](C)(C)C(C)(C)C	3900.5	Standard non polar	33892256
Asebotoxin,4TBDMS,isomer #1	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(CC(O)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O[Si](C)(C)C(C)(C)C	3574.8	Standard polar	33892256
Asebotoxin,4TBDMS,isomer #2	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C(C)(C)C)C1(O)C(CC(O[Si](C)(C)C(C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O[Si](C)(C)C(C)(C)C	4013.8	Semi standard non polar	33892256
Asebotoxin,4TBDMS,isomer #2	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C(C)(C)C)C1(O)C(CC(O[Si](C)(C)C(C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O[Si](C)(C)C(C)(C)C	3909.6	Standard non polar	33892256
Asebotoxin,4TBDMS,isomer #2	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C(C)(C)C)C1(O)C(CC(O[Si](C)(C)C(C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O[Si](C)(C)C(C)(C)C	3581.6	Standard polar	33892256
Asebotoxin,4TBDMS,isomer #3	CC(=O)OC1C2CCC3C1(CC(O)C1(O[Si](C)(C)C(C)(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O[Si](C)(C)C(C)(C)C	3988.6	Semi standard non polar	33892256
Asebotoxin,4TBDMS,isomer #3	CC(=O)OC1C2CCC3C1(CC(O)C1(O[Si](C)(C)C(C)(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O[Si](C)(C)C(C)(C)C	3943.6	Standard non polar	33892256
Asebotoxin,4TBDMS,isomer #3	CC(=O)OC1C2CCC3C1(CC(O)C1(O[Si](C)(C)C(C)(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O[Si](C)(C)C(C)(C)C	3519.7	Standard polar	33892256
Asebotoxin,4TBDMS,isomer #4	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC13CC2(C)O[Si](C)(C)C(C)(C)C	3995.5	Semi standard non polar	33892256
Asebotoxin,4TBDMS,isomer #4	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC13CC2(C)O[Si](C)(C)C(C)(C)C	3939.7	Standard non polar	33892256
Asebotoxin,4TBDMS,isomer #4	CC(=O)OC1C2CCC3C(C)(O)C4CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC13CC2(C)O[Si](C)(C)C(C)(C)C	3527.5	Standard polar	33892256
Asebotoxin,4TBDMS,isomer #5	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O	3979.0	Semi standard non polar	33892256
Asebotoxin,4TBDMS,isomer #5	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O	3940.5	Standard non polar	33892256
Asebotoxin,4TBDMS,isomer #5	CC(=O)OC1C2CCC3C1(CC(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C1(C)C)C3(C)O[Si](C)(C)C(C)(C)C)CC2(C)O	3530.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Asebotoxin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01bd-3309000000-1fa8eb7e1da3343f09df	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asebotoxin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asebotoxin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asebotoxin 10V, Positive-QTOF	splash10-004j-0009100000-5ddf7d9c194fa15b4bbe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asebotoxin 20V, Positive-QTOF	splash10-0fba-0009000000-b9fda3cf49e8fd4e3ed9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asebotoxin 40V, Positive-QTOF	splash10-0ufr-0009000000-8da669856576af22490a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asebotoxin 10V, Negative-QTOF	splash10-03dl-1009500000-01c0f615981e0767c5b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asebotoxin 20V, Negative-QTOF	splash10-0f6x-2009100000-43ce097ad4faf4e8b7df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asebotoxin 40V, Negative-QTOF	splash10-0fb9-4509000000-c6f0b485a9a5c03398eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asebotoxin 10V, Positive-QTOF	splash10-03di-0008900000-e4c9c1a68bd32f0602cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asebotoxin 20V, Positive-QTOF	splash10-000i-0009200000-3ebeb6d15944444a471a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asebotoxin 40V, Positive-QTOF	splash10-054o-4928100000-86cb846976a7a9f60f45	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asebotoxin 10V, Negative-QTOF	splash10-03di-2000900000-64262917c7823f9be5ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asebotoxin 20V, Negative-QTOF	splash10-0bt9-9006500000-3f3a2de14a2eb410f35a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asebotoxin 40V, Negative-QTOF	splash10-0a4l-9000100000-9cbe2a357d4800479f4b	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

201353

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

231125

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Asebotoxin (HMDB0248654)

MOL for HMDB0248654 (Asebotoxin)

3D MOL for HMDB0248654 (Asebotoxin)

3D SDF for HMDB0248654 (Asebotoxin)

3D-SDF for HMDB0248654 (Asebotoxin)

PDB for HMDB0248654 (Asebotoxin)

3D PDB for HMDB0248654 (Asebotoxin)

SMILES for HMDB0248654 (Asebotoxin)

INCHI for HMDB0248654 (Asebotoxin)

Structure for HMDB0248654 (Asebotoxin)

3D Structure for HMDB0248654 (Asebotoxin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra