Revision as of 09:00, 1 July 2009

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KOX PR PBX COX

Octopine

Top 10 Similar Molecules of Octopine

Ranking	About scoring
KOX00676p Score:35.26 KOX00848p Score:34.71 KOX00233p Score:20.35 KOX00029p Score:17.34 KOX00024p Score:17.28 KOX00653p Score:17.06 KOX00655p Score:16.95 KOX00762p Score:16.54 KOX00818p Score:16.07 KOX00652p Score:14.62	The similarity score between two molecules is defined as the sum of Shannon entropy of ionic formulas shared by the molecules: $\textstyle - \sum_{p\in shared} \log(\mbox{frequency}(p))$ 代謝物間の類似度スコアは、それらのスペクトルで共有される（アノテートされた）イオン式のシャノン情報量の総和です。

Links

Page list for each fragment
Pages Related to Peak C6H15N4O2: KOX00848p Pages Related to Peak C6H12N3O2: KOX00652p KOX00848p Pages Related to Peak C7H12NO2: KOX00499p KOX00676p Pages Related to Peak C5H10NO2: KOX00024p KOX00029p KOX00064p KOX00138p KOX00440p KOX00474p KOX00487p KOX00635p KOX00676p KOX00818p KOX00848p Pages Related to Peak C6H12NO: KOX00043p KOX00641p KOX00655p KOX00874p Pages Related to Peak C6H12N: KOX00679p KOX00709p KOX00762p KOX00820p KOX00856p KOX00875p KOX00887p Pages Related to Peak C5H9N2: KOX00024p KOX00086p KOX00138p KOX00229p KOX00233p KOX00308p KOX00396p KOX00552p KOX00648p KOX00653p KOX00676p KOX00750p KOX00791p KOX00793p KOX00848p KOX00911p Pages Related to Peak C4H10N: KOX00024p KOX00029p KOX00079p KOX00100p KOX00233p KOX00464p KOX00623p KOX00641p KOX00648p KOX00653p KOX00654p KOX00655p KOX00669p KOX00676p KOX00762p KOX00773p KOX00818p KOX00820p KOX00848p KOX00854p KOX00856p KOX00861p KOX00862p KOX00908p Pages Related to Peak C4H8N: KOX00024p KOX00029p KOX00064p KOX00138p KOX00279p KOX00306p KOX00364p KOX00398p KOX00440p KOX00474p KOX00487p KOX00512p KOX00635p KOX00638p KOX00648p KOX00652p KOX00655p KOX00676p KOX00679p KOX00698p KOX00736p KOX00743p KOX00752p KOX00818p KOX00827p KOX00830p KOX00838p KOX00848p KOX00873p KOX00874p KOX00890p KOX00912p Pages Related to Peak CH6N3: KOX00029p KOX00124p KOX00233p KOX00276p KOX00347p KOX00420p KOX00652p KOX00653p KOX00666p KOX00672p KOX00676p KOX00737p KOX00781p KOX00848p KOX00881p Pages Related to Peak C4H7: KOX00043p KOX00079p KOX00100p KOX00104p KOX00126p KOX00233p KOX00256p KOX00276p KOX00284p KOX00343p KOX00347p KOX00368p KOX00374p KOX00391p KOX00393p KOX00420p KOX00445p KOX00464p KOX00471p KOX00508p KOX00558p KOX00623p KOX00633p KOX00641p KOX00645p KOX00655p KOX00664p KOX00666p KOX00669p KOX00672p KOX00676p KOX00682p KOX00691p KOX00710p KOX00711p KOX00721p KOX00724p KOX00731p KOX00736p KOX00752p KOX00758p KOX00762p KOX00769p KOX00770p KOX00773p KOX00774p KOX00784p KOX00799p KOX00801p KOX00818p KOX00823p KOX00830p KOX00857p KOX00861p KOX00894p KOX00900p Pages Related to Peak C2H3N2: KOX00054p KOX00077p KOX00081p KOX00111p KOX00147p KOX00181p KOX00233p KOX00266p KOX00276p KOX00315p KOX00347p KOX00420p KOX00427p KOX00429p KOX00443p KOX00451p KOX00633p KOX00653p KOX00666p KOX00676p KOX00711p KOX00721p KOX00737p KOX00762p KOX00780p KOX00781p KOX00787p KOX00799p KOX00894p KOX00897p

Annotations

Precursor-Product Relationship

About the PP Table (行列表示について)

The matrix is viewed columnwise. The topmost precursor ion in bold face produces the product ions beneath it.

Each formula in matrix cells corresponds to the neutral loss. Blackout cells indicate products that cannot be derived, and orange cells indicate a structurally plausible link produced by cleaving a single chemical bond (in cases of ring-opening, two bonds).

行列は列方向に見ます。最上段太字の前駆イオン(precursor ion)が直下の生成イオン群(product ions)になると解釈します。

行列要素に書かれている組成式はニュートラルロスです。黒は前駆イオンから生成しえない関係、オレンジは分子構造における共有結合1本の切断（開環の場合は2本）で生じる関係を意味します。

KOX00478p	247 C9H19N4O4	230 C9H16N3O4	201 C8H17N4O2	188 C8H14NO4	175 C6H15N4O2	158 C6H12N3O2	142 C7H12NO2	130 C5H12N3O	116 C5H10NO2	114 C6H12NO	98 C6H12N	97 C5H9N2	87 C5H11O	72 C4H10N	70 C4H8N	60 CH6N3	55 C4H7	55 C2H3N2
247 C9H19N4O4
230 C9H16N3O4	H3N
201 C8H17N4O2	CH2O2
188 C8H14NO4	CH5N3	CH2N2
175 C6H15N4O2	C3H4O2		C2H2
158 C6H12N3O2	C3H7NO2	C3H4O2	C2H5N		H3N
142 C7H12NO2	C2H7N3O2	C2H4N2O2	CH5N3	CH2O2
130 C5H12N3O	C4H7NO3	C4H4O3	C3H5NO		CH3NO	CO
116 C5H10NO2	C4H9N3O2	C4H6N2O2	C3H7N3	C3H4O2	CH5N3	CH2N2	C2H2
114 C6H12NO	C3H7N3O3	C3H4N2O3	C2H5N3O	C2H2O3	H3N3O	N2O	CO
98 C6H12N	C3H7N3O4	C3H4N2O4	C2H5N3O2	C2H2O4	H3N3O2	N2O2	CO2			O
97 C5H9N2	C4H10N2O4	C4H7NO4	C3H8N2O2		CH6N2O2	CH3NO2		H3NO
87 C5H11O	C4H8N4O3	C4H5N3O3	C3H6N4O	C3H3NO3	CH4N4O	CHN3O	C2HNO	HN3		CHN
72 C4H10N	C5H9N3O4	C5H6N2O4	C4H7N3O2	C4H4O4	C2H5N3O2	C2H2N2O2	C3H2O2	CH2N2O	CO2	C2H2O	C2H2
70 C4H8N	C5H11N3O4	C5H8N2O4	C4H9N3O2	C4H6O4	C2H7N3O2	C2H4N2O2	C3H4O2	CH4N2O	CH2O2	C2H4O	C2H4	CHN		H2
60 CH6N3	C8H13NO4	C8H10O4	C7H11NO2		C5H9NO2	C5H6O2		C4H6O
55 C4H7	C5H12N4O4	C5H9N3O4	C4H10N4O2	C4H7NO4	C2H8N4O2	C2H5N3O2	C3H5NO2	CH5N3O	CH3NO2	C2H5NO	C2H5N	CH2N2	CH4O	H3N	HN
55 C2H3N2	C7H16N2O4	C7H13NO4	C6H14N2O2		C4H12N2O2	C4H9NO2		C3H9NO				C3H6

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@@ Line 2: / Line 2: @@
 &&C9H19N4O4&&C9H16N3O4&&C8H17N4O2&&C8H14NO4&&C6H15N4O2&&C6H12N3O2&&C7H12NO2&&C5H12N3O&&C5H10NO2&&C6H12NO&&C6H12N&&C5H9N2&&C5H11O&&C4H10N&&C4H8N&&CH6N3&&C4H7&&C2H3N2&&
-&&C9H19N4O4: C9H16N3O4 C8H17N4O2 C8H14NO4 C6H15N4O2 C6H12N3O2 CH6N3
+&&C9H19N4O4: C9H16N3O4 C8H17N4O2 C8H14NO4 C6H15N4O2 C6H12N3O2 C7H12NO2** C5H12N3O** C5H10NO2** C4H10N** C4H8N** CH6N3 C4H7** C2H3N2**
-&&C9H16N3O4: C8H14NO4 C6H12N3O2 C2H3N2
+&&C9H16N3O4: C8H14NO4 C6H12N3O2 C7H12NO2** C5H12N3O** C5H10NO2** C4H10N** C4H8N** CH6N3* C4H7** C2H3N2
-&&C8H17N4O2: C6H15N4O2 C6H12N3O2 C7H12NO2 CH6N3
+&&C8H17N4O2: C6H15N4O2 C6H12N3O2 C7H12NO2 C5H12N3O** C5H10NO2** C4H10N** C4H8N** CH6N3 C4H7** C2H3N2**
-&&C8H14NO4: C7H12NO2 C5H10NO2
+&&C8H14NO4: C7H12NO2 C5H10NO2 C4H10N** C4H8N** C4H7**
-&&C6H15N4O2: C6H12N3O2 C5H10NO2 CH6N3
+&&C6H15N4O2: C6H12N3O2 C5H12N3O** C5H10NO2 C4H10N** C4H8N** CH6N3 C4H7** C2H3N2**
-&&C6H12N3O2: C5H12N3O C5H10NO2 CH6N3
+&&C6H12N3O2: C5H12N3O C5H10NO2 C4H10N** C4H8N** CH6N3 C4H7** C2H3N2**
-&&C7H12NO2: C4H10N C4H8N C4H7
+&&C7H12NO2: C5H10NO2* C4H10N C4H8N C4H7
-&&C5H12N3O: CH6N3
+&&C5H12N3O: C4H10N** C4H8N** CH6N3 C4H7** C2H3N2**
-&&C5H10NO2: C4H10N C4H8N
+&&C5H10NO2: C4H10N C4H8N C4H7**
-&&C4H10N: C4H7
+&&C6H12NO: C6H12N*
+&&C4H10N: C4H8N* C4H7
+&&C4H8N: C4H7*
 }}

IDs and Links
MassBank	Octopine
CAS	34522-32-2
Keio ID	O009+

MassBank:KOX00478p

Revision as of 09:00, 1 July 2009

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Top 10 Similar Molecules of Octopine

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Precursor-Product Relationship

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