Hmdb loader

Showing metabocard for Gossypurpurin (HMDB0040913)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:31:32 UTC
Update Date2022-03-07 02:56:47 UTC
HMDB IDHMDB0040913
Secondary Accession Numbers
  • HMDB40913
Metabolite Identification
Common NameGossypurpurin
DescriptionGossypurpurin belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Gossypurpurin is a very strong basic compound (based on its pKa).
Structure
Data?1563863602
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040913 (Gossypurpurin)


  Mrv0541 05061312142D          

 75 84  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0040913 (Gossypurpurin)

HMDB0040913
     RDKit          3D
Gossypurpurin
131140  0  0  0  0  0  0  0  0999 V2000
   -3.5418   -2.3396   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615   -1.1617   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5883   -1.1443   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5033   -0.1228   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6447   -0.1155   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7989   -1.2341   -2.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9233   -0.9353   -3.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1825   -2.4910   -1.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5109    0.9231   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040913 (Gossypurpurin)


  Mrv0541 05061312142D          

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M  END
> <DATABASE_ID>
HMDB0040913

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C(O)C(=O)C2=C3NC(OC4=C2C1=CC(C)=C4C1=C(O)C2=C(C=N)C(O)=C(O)C(C(C)C)=C2C=C1C)=C1C(=O)C(O)=C(C(C)C)C2=CC(C)=C(C(O3)=C12)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C60H56N2O13/c1-19(2)33-27-13-23(9)37(49(66)41(27)31(17-61)47(64)51(33)68)39-25(11)15-29-35(21(5)6)53(70)55(72)45-43(29)57(39)74-59-46-44-30(36(22(7)8)54(71)56(46)73)16-26(12)40(58(44)75-60(45)62-59)38-24(10)14-28-34(20(3)4)52(69)48(65)32(18-63)42(28)50(38)67/h13-22,61-62,64-71H,1-12H3

> <INCHI_KEY>
UGHAANNLJNAXPH-UHFFFAOYSA-N

> <FORMULA>
C60H56N2O13

> <MOLECULAR_WEIGHT>
1013.0922

> <EXACT_MASS>
1012.378239888

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
111.41160918274741

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{20-[8-carboximidoyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl]-4,15-dihydroxy-8,19-dimethyl-3,14-dioxo-5,16-bis(propan-2-yl)-11,22-dioxa-23-azahexacyclo[10.10.1.1²,⁶.1¹³,¹⁷.0¹⁰,²⁵.0²¹,²⁴]pentacosa-1,4,6,8,10(25),12,15,17,19,21(24)-decaen-9-yl}-2,3,8-trihydroxy-6-methyl-4-(propan-2-yl)naphthalene-1-carbaldehyde

> <ALOGPS_LOGP>
6.47

> <JCHEM_LOGP>
12.646070978439631

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.293333101479636

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.740999127478886

> <JCHEM_PKA_STRONGEST_BASIC>
8.630100567438896

> <JCHEM_POLAR_SURFACE_AREA>
267.39

> <JCHEM_REFRACTIVITY>
320.43519999999984

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[20-(8-carboximidoyl-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalen-2-yl)-4,15-dihydroxy-5,16-diisopropyl-8,19-dimethyl-3,14-dioxo-11,22-dioxa-23-azahexacyclo[10.10.1.1²,⁶.1¹³,¹⁷.0¹⁰,²⁵.0²¹,²⁴]pentacosa-1,4,6,8,10(25),12,15,17,19,21(24)-decaen-9-yl]-2,3,8-trihydroxy-4-isopropyl-6-methylnaphthalene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040913 (Gossypurpurin)

HMDB0040913
     RDKit          3D
Gossypurpurin
131140  0  0  0  0  0  0  0  0999 V2000
   -3.5418   -2.3396   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615   -1.1617   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5883   -1.1443   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5033   -0.1228   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6447   -0.1155   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7989   -1.2341   -2.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9233   -0.9353   -3.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1825   -2.4910   -1.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5109    0.9231   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6623    0.9783   -2.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3092    1.9182   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1866    2.9488   -0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1579    1.9074    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0030    2.9843    1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9273    3.9343    1.4459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2752    0.8883    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1174    0.8257    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9047    1.8163    2.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260   -0.1987    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388   -0.2868    1.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -0.9785    2.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966   -1.5283    3.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -1.0913    3.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -0.5471    3.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217   -0.7090    3.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -1.4603    5.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451   -1.4839    6.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425   -2.9211    4.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466   -0.2177    3.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901   -0.4200    4.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718    0.4691    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032    0.9542    1.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    0.6444    1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165    1.4115    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    2.3569    0.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    1.3621   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    0.9065   -0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    0.2620    1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365    0.1233    2.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    0.7534   -1.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468    0.5382   -2.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7030    0.8806   -1.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113    0.0068   -3.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -0.2011   -4.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134   -0.3341   -4.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -0.9187   -5.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287   -1.6581   -6.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -1.8044   -5.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223   -0.1221   -3.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -0.4451   -3.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -0.2499   -3.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735   -0.6097   -3.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    0.2820   -1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    0.5131   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211    1.6986   -1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265    2.7467   -1.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2488    1.9604   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393    1.0245    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8752    1.3358    1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    2.6733    1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8455    2.8158    1.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847    3.7643    1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3759    0.3888    2.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5049    0.6987    2.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283   -0.8121    2.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1964   -1.7655    3.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -1.1339    1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9648   -2.4144    1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189   -3.2178    2.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789   -0.2083    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9437   -0.4387   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603   -1.6187   -0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    0.6093   -1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725    1.1290   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    0.4167   -2.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -2.2101    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388   -2.6381   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0466   -3.1862    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915   -1.9088   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9055   -1.3712   -3.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8704   -1.6700   -4.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9260   -1.0746   -2.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7520    0.0430   -3.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2689   -2.6555   -1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6043   -3.3319   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9336   -2.3208   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3627    1.6791   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0324    3.1274   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179    3.1215    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8839    4.7293    2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1587    2.0255    2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2600   -2.6471    3.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707   -1.5301    2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816   -1.2002    4.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192   -1.6246    4.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274   -1.1436    5.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -1.9954    6.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203   -0.5108    6.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -2.1838    5.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744   -3.0218    3.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -3.4138    5.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -3.5283    4.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926   -0.0804    3.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    3.3349    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5582   -0.0133   -6.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125   -2.4884   -5.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -1.0578   -6.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964   -2.3019   -6.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -2.2343   -4.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3424   -0.8303   -4.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -1.6128   -3.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4011    0.1095   -3.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3997    3.5151   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7571    2.9316   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6596    2.9398    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5293    2.0499    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4441   -1.8410   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
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 62127  1  0
 64128  1  0
 66129  1  0
 68130  1  0
 72131  1  0
M  END
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PDB for HMDB0040913 (Gossypurpurin)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.536  -8.964   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.446  -6.530   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.315  10.937   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.730   8.676   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.812   6.121   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.835   3.658   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.984  -4.577   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.293  -2.254   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.919  -1.934   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.894   4.059   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.394  -0.947   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.406   2.379   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.009  -4.369   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.479   6.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.284   1.494   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.007   0.088   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.316  -4.916   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.852   6.130   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.694  -7.433   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.370   9.398   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.612   4.594   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.968  -3.038   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.167  -2.837   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.534   4.781   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.143  -0.049   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.057   1.637   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.257  -5.271   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.881   7.042   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.015   2.443   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.641  -0.698   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.910  -5.545   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.546   6.947   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.099  -6.803   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.936   8.581   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.190   4.004   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.626  -2.282   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.573  -2.208   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.771   3.964   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.731  -0.676   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.716   2.425   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.663  -4.642   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.186   6.225   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.550   1.838   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.735   0.109   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.253   2.837   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.085  -0.757   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.752  -7.077   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.601   8.486   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.820  -3.110   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.132   4.686   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.347  -7.706   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.296   9.303   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.979   4.967   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.690  -3.095   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.539   4.382   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.032  -2.330   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.462   0.236   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.693   1.725   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.630  -0.313   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.613   2.518   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      12.564  -5.819   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0       3.612   1.145   0.000  0.00  0.00           N+0
HETATM   63  O   UNK     0      -6.212   6.852   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      11.000  -7.980   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -4.962   9.208   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      10.226  -2.481   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -3.437   3.869   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       8.189  -9.238   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -2.351  10.842   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       7.199   6.491   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       0.662  -4.635   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       4.346   5.355   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       3.350  -3.127   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       5.169  -0.667   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       1.992   2.722   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   20                                                            
CONECT    5   21                                                            
CONECT    6   21                                                            
CONECT    7   22                                                            
CONECT    8   22                                                            
CONECT    9   23                                                            
CONECT   10   24                                                            
CONECT   11   25                                                            
CONECT   12   26                                                            
CONECT   13   23   27                                                       
CONECT   14   24   28                                                       
CONECT   15   25   29                                                       
CONECT   16   26   30                                                       
CONECT   17   31   61                                                       
CONECT   18   32   63                                                       
CONECT   19    1    2   33                                                  
CONECT   20    3    4   34                                                  
CONECT   21    5    6   35                                                  
CONECT   22    7    8   36                                                  
CONECT   23    9   13   37                                                  
CONECT   24   10   14   38                                                  
CONECT   25   11   15   39                                                  
CONECT   26   12   16   40                                                  
CONECT   27   13   33   41                                                  
CONECT   28   14   34   42                                                  
CONECT   29   15   35   43                                                  
CONECT   30   16   36   44                                                  
CONECT   31   17   41   47                                                  
CONECT   32   18   42   48                                                  
CONECT   33   19   27   51                                                  
CONECT   34   20   28   52                                                  
CONECT   35   21   29   53                                                  
CONECT   36   22   30   54                                                  
CONECT   37   23   39   49                                                  
CONECT   38   24   40   50                                                  
CONECT   39   25   37   57                                                  
CONECT   40   26   38   58                                                  
CONECT   41   27   31   49                                                  
CONECT   42   28   32   50                                                  
CONECT   43   29   45   57                                                  
CONECT   44   30   46   58                                                  
CONECT   45   43   55   60                                                  
CONECT   46   44   56   59                                                  
CONECT   47   31   51   64                                                  
CONECT   48   32   52   65                                                  
CONECT   49   37   41   66                                                  
CONECT   50   38   42   67                                                  
CONECT   51   33   47   68                                                  
CONECT   52   34   48   69                                                  
CONECT   53   35   55   70                                                  
CONECT   54   36   56   71                                                  
CONECT   55   45   53   72                                                  
CONECT   56   46   54   73                                                  
CONECT   57   39   43   74                                                  
CONECT   58   40   44   75                                                  
CONECT   59   46   62   74                                                  
CONECT   60   45   62   75                                                  
CONECT   61   17                                                            
CONECT   62   59   60                                                       
CONECT   63   18                                                            
CONECT   64   47                                                            
CONECT   65   48                                                            
CONECT   66   49                                                            
CONECT   67   50                                                            
CONECT   68   51                                                            
CONECT   69   52                                                            
CONECT   70   53                                                            
CONECT   71   54                                                            
CONECT   72   55                                                            
CONECT   73   56                                                            
CONECT   74   57   59                                                       
CONECT   75   58   60                                                       
MASTER        0    0    0    0    0    0    0    0   75    0  168    0
END
Download

3D PDB for HMDB0040913 (Gossypurpurin)

COMPND    HMDB0040913
HETATM    1  C1  UNL     1      -3.542  -2.340  -0.264  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.462  -1.162  -0.003  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.588  -1.144  -0.790  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.503  -0.123  -0.647  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.645  -0.115  -1.465  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.799  -1.234  -2.414  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.923  -0.935  -3.375  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.183  -2.491  -1.658  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.511   0.923  -1.287  1.00  0.00           C  
HETATM   10  O1  UNL     1      -9.662   0.978  -2.073  1.00  0.00           O  
HETATM   11  C10 UNL     1      -8.309   1.918  -0.373  1.00  0.00           C  
HETATM   12  O2  UNL     1      -9.187   2.949  -0.212  1.00  0.00           O  
HETATM   13  C11 UNL     1      -7.158   1.907   0.451  1.00  0.00           C  
HETATM   14  C12 UNL     1      -7.003   2.984   1.387  1.00  0.00           C  
HETATM   15  N1  UNL     1      -7.927   3.934   1.446  1.00  0.00           N  
HETATM   16  C13 UNL     1      -6.275   0.888   0.301  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.117   0.826   1.076  1.00  0.00           C  
HETATM   18  O3  UNL     1      -4.905   1.816   2.007  1.00  0.00           O  
HETATM   19  C15 UNL     1      -4.226  -0.199   0.913  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.039  -0.287   1.705  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.120  -0.979   2.916  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.397  -1.528   3.318  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.966  -1.091   3.657  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.756  -0.547   3.245  1.00  0.00           C  
HETATM   25  C21 UNL     1       0.422  -0.709   3.937  1.00  0.00           C  
HETATM   26  C22 UNL     1       0.308  -1.460   5.204  1.00  0.00           C  
HETATM   27  C23 UNL     1       1.545  -1.484   6.031  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.043  -2.921   4.803  1.00  0.00           C  
HETATM   29  C25 UNL     1       1.647  -0.218   3.481  1.00  0.00           C  
HETATM   30  O4  UNL     1       2.790  -0.420   4.223  1.00  0.00           O  
HETATM   31  C26 UNL     1       1.772   0.469   2.309  1.00  0.00           C  
HETATM   32  O5  UNL     1       2.803   0.954   1.777  1.00  0.00           O  
HETATM   33  C27 UNL     1       0.631   0.644   1.619  1.00  0.00           C  
HETATM   34  C28 UNL     1       0.917   1.411   0.510  1.00  0.00           C  
HETATM   35  N2  UNL     1      -0.036   2.357   0.056  1.00  0.00           N  
HETATM   36  C29 UNL     1      -0.899   1.362  -0.499  1.00  0.00           C  
HETATM   37  O6  UNL     1      -2.023   0.906  -0.007  1.00  0.00           O  
HETATM   38  C30 UNL     1      -1.908   0.262   1.247  1.00  0.00           C  
HETATM   39  C31 UNL     1      -0.736   0.123   2.056  1.00  0.00           C  
HETATM   40  C32 UNL     1      -0.533   0.753  -1.676  1.00  0.00           C  
HETATM   41  C33 UNL     1      -1.647   0.538  -2.412  1.00  0.00           C  
HETATM   42  O7  UNL     1      -2.703   0.881  -1.801  1.00  0.00           O  
HETATM   43  C34 UNL     1      -1.511   0.007  -3.634  1.00  0.00           C  
HETATM   44  O8  UNL     1      -2.656  -0.201  -4.382  1.00  0.00           O  
HETATM   45  C35 UNL     1      -0.213  -0.334  -4.152  1.00  0.00           C  
HETATM   46  C36 UNL     1      -0.243  -0.919  -5.482  1.00  0.00           C  
HETATM   47  C37 UNL     1       0.829  -1.658  -6.124  1.00  0.00           C  
HETATM   48  C38 UNL     1      -1.534  -1.804  -5.624  1.00  0.00           C  
HETATM   49  C39 UNL     1       0.922  -0.122  -3.407  1.00  0.00           C  
HETATM   50  C40 UNL     1       2.187  -0.445  -3.847  1.00  0.00           C  
HETATM   51  C41 UNL     1       3.327  -0.250  -3.065  1.00  0.00           C  
HETATM   52  C42 UNL     1       4.674  -0.610  -3.580  1.00  0.00           C  
HETATM   53  C43 UNL     1       3.257   0.282  -1.796  1.00  0.00           C  
HETATM   54  C44 UNL     1       4.434   0.513  -0.977  1.00  0.00           C  
HETATM   55  C45 UNL     1       5.121   1.699  -1.049  1.00  0.00           C  
HETATM   56  C46 UNL     1       4.627   2.747  -1.970  1.00  0.00           C  
HETATM   57  C47 UNL     1       6.249   1.960  -0.301  1.00  0.00           C  
HETATM   58  C48 UNL     1       6.739   1.025   0.565  1.00  0.00           C  
HETATM   59  C49 UNL     1       7.875   1.336   1.300  1.00  0.00           C  
HETATM   60  C50 UNL     1       8.475   2.673   1.107  1.00  0.00           C  
HETATM   61  C51 UNL     1       9.846   2.816   1.770  1.00  0.00           C  
HETATM   62  C52 UNL     1       7.585   3.764   1.688  1.00  0.00           C  
HETATM   63  C53 UNL     1       8.376   0.389   2.189  1.00  0.00           C  
HETATM   64  O9  UNL     1       9.505   0.699   2.913  1.00  0.00           O  
HETATM   65  C54 UNL     1       7.728  -0.812   2.302  1.00  0.00           C  
HETATM   66  O10 UNL     1       8.196  -1.765   3.169  1.00  0.00           O  
HETATM   67  C55 UNL     1       6.572  -1.134   1.555  1.00  0.00           C  
HETATM   68  C56 UNL     1       5.965  -2.414   1.735  1.00  0.00           C  
HETATM   69  O11 UNL     1       6.519  -3.218   2.585  1.00  0.00           O  
HETATM   70  C57 UNL     1       6.079  -0.208   0.683  1.00  0.00           C  
HETATM   71  C58 UNL     1       4.944  -0.439  -0.088  1.00  0.00           C  
HETATM   72  O12 UNL     1       4.260  -1.619  -0.016  1.00  0.00           O  
HETATM   73  C59 UNL     1       2.037   0.609  -1.344  1.00  0.00           C  
HETATM   74  O13 UNL     1       2.072   1.129  -0.020  1.00  0.00           O  
HETATM   75  C60 UNL     1       0.878   0.417  -2.146  1.00  0.00           C  
HETATM   76  H1  UNL     1      -2.570  -2.210   0.220  1.00  0.00           H  
HETATM   77  H2  UNL     1      -3.539  -2.638  -1.309  1.00  0.00           H  
HETATM   78  H3  UNL     1      -4.047  -3.186   0.288  1.00  0.00           H  
HETATM   79  H4  UNL     1      -5.791  -1.909  -1.529  1.00  0.00           H  
HETATM   80  H5  UNL     1      -6.905  -1.371  -3.065  1.00  0.00           H  
HETATM   81  H6  UNL     1      -8.870  -1.670  -4.257  1.00  0.00           H  
HETATM   82  H7  UNL     1      -9.926  -1.075  -2.980  1.00  0.00           H  
HETATM   83  H8  UNL     1      -8.752   0.043  -3.902  1.00  0.00           H  
HETATM   84  H9  UNL     1      -9.269  -2.655  -1.798  1.00  0.00           H  
HETATM   85  H10 UNL     1      -7.604  -3.332  -2.087  1.00  0.00           H  
HETATM   86  H11 UNL     1      -7.934  -2.321  -0.581  1.00  0.00           H  
HETATM   87  H12 UNL     1     -10.363   1.679  -2.038  1.00  0.00           H  
HETATM   88  H13 UNL     1     -10.032   3.127  -0.687  1.00  0.00           H  
HETATM   89  H14 UNL     1      -6.218   3.121   2.058  1.00  0.00           H  
HETATM   90  H15 UNL     1      -7.884   4.729   2.086  1.00  0.00           H  
HETATM   91  H16 UNL     1      -4.159   2.025   2.609  1.00  0.00           H  
HETATM   92  H17 UNL     1      -4.260  -2.647   3.484  1.00  0.00           H  
HETATM   93  H18 UNL     1      -5.171  -1.530   2.512  1.00  0.00           H  
HETATM   94  H19 UNL     1      -4.782  -1.200   4.296  1.00  0.00           H  
HETATM   95  H20 UNL     1      -2.019  -1.625   4.599  1.00  0.00           H  
HETATM   96  H21 UNL     1      -0.527  -1.144   5.846  1.00  0.00           H  
HETATM   97  H22 UNL     1       1.235  -1.995   7.000  1.00  0.00           H  
HETATM   98  H23 UNL     1       1.920  -0.511   6.360  1.00  0.00           H  
HETATM   99  H24 UNL     1       2.341  -2.184   5.651  1.00  0.00           H  
HETATM  100  H25 UNL     1      -0.274  -3.022   3.757  1.00  0.00           H  
HETATM  101  H26 UNL     1      -0.686  -3.414   5.451  1.00  0.00           H  
HETATM  102  H27 UNL     1       0.990  -3.528   4.875  1.00  0.00           H  
HETATM  103  H28 UNL     1       3.693  -0.080   3.929  1.00  0.00           H  
HETATM  104  H29 UNL     1      -0.096   3.335   0.099  1.00  0.00           H  
HETATM  105  H30 UNL     1      -3.549   0.046  -4.007  1.00  0.00           H  
HETATM  106  H31 UNL     1      -0.558  -0.013  -6.154  1.00  0.00           H  
HETATM  107  H32 UNL     1       1.313  -2.488  -5.592  1.00  0.00           H  
HETATM  108  H33 UNL     1       1.548  -1.058  -6.746  1.00  0.00           H  
HETATM  109  H34 UNL     1       0.296  -2.302  -6.982  1.00  0.00           H  
HETATM  110  H35 UNL     1      -1.811  -2.234  -4.665  1.00  0.00           H  
HETATM  111  H36 UNL     1      -2.257  -1.312  -6.239  1.00  0.00           H  
HETATM  112  H37 UNL     1      -1.194  -2.703  -6.239  1.00  0.00           H  
HETATM  113  H38 UNL     1       2.342  -0.830  -4.828  1.00  0.00           H  
HETATM  114  H39 UNL     1       4.985  -1.613  -3.200  1.00  0.00           H  
HETATM  115  H40 UNL     1       5.401   0.110  -3.191  1.00  0.00           H  
HETATM  116  H41 UNL     1       4.693  -0.701  -4.686  1.00  0.00           H  
HETATM  117  H42 UNL     1       4.279   2.265  -2.919  1.00  0.00           H  
HETATM  118  H43 UNL     1       3.719   3.212  -1.505  1.00  0.00           H  
HETATM  119  H44 UNL     1       5.400   3.515  -2.203  1.00  0.00           H  
HETATM  120  H45 UNL     1       6.757   2.932  -0.410  1.00  0.00           H  
HETATM  121  H46 UNL     1       8.660   2.940   0.044  1.00  0.00           H  
HETATM  122  H47 UNL     1       9.740   2.956   2.845  1.00  0.00           H  
HETATM  123  H48 UNL     1      10.529   2.050   1.415  1.00  0.00           H  
HETATM  124  H49 UNL     1      10.315   3.793   1.411  1.00  0.00           H  
HETATM  125  H50 UNL     1       6.573   3.390   1.927  1.00  0.00           H  
HETATM  126  H51 UNL     1       8.033   4.156   2.647  1.00  0.00           H  
HETATM  127  H52 UNL     1       7.524   4.660   1.038  1.00  0.00           H  
HETATM  128  H53 UNL     1       9.897   0.131   3.644  1.00  0.00           H  
HETATM  129  H54 UNL     1       9.003  -1.616   3.726  1.00  0.00           H  
HETATM  130  H55 UNL     1       5.107  -2.768   1.242  1.00  0.00           H  
HETATM  131  H56 UNL     1       3.444  -1.841  -0.533  1.00  0.00           H  
CONECT    1    2   76   77   78
CONECT    2    3    3   19
CONECT    3    4   79
CONECT    4    5    5   16
CONECT    5    6    9
CONECT    6    7    8   80
CONECT    7   81   82   83
CONECT    8   84   85   86
CONECT    9   10   11   11
CONECT   10   87
CONECT   11   12   13
CONECT   12   88
CONECT   13   14   16   16
CONECT   14   15   15   89
CONECT   15   90
CONECT   16   17
CONECT   17   18   19   19
CONECT   18   91
CONECT   19   20
CONECT   20   21   21   38
CONECT   21   22   23
CONECT   22   92   93   94
CONECT   23   24   24   95
CONECT   24   25   39
CONECT   25   26   29   29
CONECT   26   27   28   96
CONECT   27   97   98   99
CONECT   28  100  101  102
CONECT   29   30   31
CONECT   30  103
CONECT   31   32   32   33
CONECT   33   34   34   39
CONECT   34   35   74
CONECT   35   36  104
CONECT   36   37   40   40
CONECT   37   38
CONECT   38   39   39
CONECT   40   41   75
CONECT   41   42   42   43
CONECT   43   44   45   45
CONECT   44  105
CONECT   45   46   49
CONECT   46   47   48  106
CONECT   47  107  108  109
CONECT   48  110  111  112
CONECT   49   50   50   75
CONECT   50   51  113
CONECT   51   52   53   53
CONECT   52  114  115  116
CONECT   53   54   73
CONECT   54   55   55   71
CONECT   55   56   57
CONECT   56  117  118  119
CONECT   57   58   58  120
CONECT   58   59   70
CONECT   59   60   63   63
CONECT   60   61   62  121
CONECT   61  122  123  124
CONECT   62  125  126  127
CONECT   63   64   65
CONECT   64  128
CONECT   65   66   67   67
CONECT   66  129
CONECT   67   68   70
CONECT   68   69   69  130
CONECT   70   71   71
CONECT   71   72
CONECT   72  131
CONECT   73   74   75   75
END
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SMILES for HMDB0040913 (Gossypurpurin)

CC(C)C1=C(O)C(=O)C2=C3NC(OC4=C2C1=CC(C)=C4C1=C(O)C2=C(C=N)C(O)=C(O)C(C(C)C)=C2C=C1C)=C1C(=O)C(O)=C(C(C)C)C2=CC(C)=C(C(O3)=C12)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C
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INCHI for HMDB0040913 (Gossypurpurin)

InChI=1S/C60H56N2O13/c1-19(2)33-27-13-23(9)37(49(66)41(27)31(17-61)47(64)51(33)68)39-25(11)15-29-35(21(5)6)53(70)55(72)45-43(29)57(39)74-59-46-44-30(36(22(7)8)54(71)56(46)73)16-26(12)40(58(44)75-60(45)62-59)38-24(10)14-28-34(20(3)4)52(69)48(65)32(18-63)42(28)50(38)67/h13-22,61-62,64-71H,1-12H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC60H56N2O13
Average Molecular Weight1013.0922
Monoisotopic Molecular Weight1012.378239888
IUPAC Name7-{20-[8-carboximidoyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl]-4,15-dihydroxy-8,19-dimethyl-3,14-dioxo-5,16-bis(propan-2-yl)-11,22-dioxa-23-azahexacyclo[10.10.1.1²,⁶.1¹³,¹⁷.0¹⁰,²⁵.0²¹,²⁴]pentacosa-1,4,6,8,10(25),12,15,17,19,21(24)-decaen-9-yl}-2,3,8-trihydroxy-6-methyl-4-(propan-2-yl)naphthalene-1-carbaldehyde
Traditional Name7-[20-(8-carboximidoyl-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalen-2-yl)-4,15-dihydroxy-5,16-diisopropyl-8,19-dimethyl-3,14-dioxo-11,22-dioxa-23-azahexacyclo[10.10.1.1²,⁶.1¹³,¹⁷.0¹⁰,²⁵.0²¹,²⁴]pentacosa-1,4,6,8,10(25),12,15,17,19,21(24)-decaen-9-yl]-2,3,8-trihydroxy-4-isopropyl-6-methylnaphthalene-1-carbaldehyde
CAS Registry Number21891-57-6
SMILES
CC(C)C1=C(O)C(=O)C2=C3NC(OC4=C2C1=CC(C)=C4C1=C(O)C2=C(C=N)C(O)=C(O)C(C(C)C)=C2C=C1C)=C1C(=O)C(O)=C(C(C)C)C2=CC(C)=C(C(O3)=C12)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C
InChI Identifier
InChI=1S/C60H56N2O13/c1-19(2)33-27-13-23(9)37(49(66)41(27)31(17-61)47(64)51(33)68)39-25(11)15-29-35(21(5)6)53(70)55(72)45-43(29)57(39)74-59-46-44-30(36(22(7)8)54(71)56(46)73)16-26(12)40(58(44)75-60(45)62-59)38-24(10)14-28-34(20(3)4)52(69)48(65)32(18-63)42(28)50(38)67/h13-22,61-62,64-71H,1-12H3
InChI KeyUGHAANNLJNAXPH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0012 g/LALOGPS
logP6.47ALOGPS
logP12.65ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)6.74ChemAxon
pKa (Strongest Basic)8.63ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area267.39 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity320.44 m³·mol⁻¹ChemAxon
Polarizability111.41 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-344.20230932474
DeepCCS[M+Na]+318.02630932474
AllCCS[M+H]+299.832859911
AllCCS[M+H-H2O]+300.032859911
AllCCS[M+NH4]+299.732859911
AllCCS[M+Na]+299.632859911
AllCCS[M-H]-299.132859911
AllCCS[M+Na-2H]-304.532859911
AllCCS[M+HCOO]-310.432859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gossypurpurin 10V, Positive-QTOFsplash10-01ot-2000000009-d5ee0e70426e5279f8782017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gossypurpurin 20V, Positive-QTOFsplash10-0fy2-0000000009-829468cf0131d1fc30a72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gossypurpurin 40V, Positive-QTOFsplash10-07c2-1030400009-fad894d9a1d0e5bfca4f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gossypurpurin 10V, Negative-QTOFsplash10-03di-9010000106-0354420519f5a5b830f02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gossypurpurin 20V, Negative-QTOFsplash10-0r0u-2050000309-122d64ade182cb8a7aea2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gossypurpurin 40V, Negative-QTOFsplash10-053s-0030300109-fc34176bf3f2bf493ab22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gossypurpurin 10V, Positive-QTOFsplash10-03di-9000000002-cc20864b795307d9744d2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gossypurpurin 20V, Positive-QTOFsplash10-03di-7000000009-17c27415ccb6314b6c482021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gossypurpurin 40V, Positive-QTOFsplash10-114s-0000000019-6e29f43104584084c4bc2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gossypurpurin 10V, Negative-QTOFsplash10-03di-9000000001-ed9fec548c2606c6935d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gossypurpurin 20V, Negative-QTOFsplash10-03e9-5000000009-636d4357412f643bc73a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gossypurpurin 40V, Negative-QTOFsplash10-066r-2000000109-2c229c28108aec45a5aa2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020752
KNApSAcK IDNot Available
Chemspider ID21251472
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound135408694
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.