Showing NP-Card for Arborcandin A (NP0003566)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:46:57 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:45 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003566 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Arborcandin A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-{3,6,9,12,15,18,21,24,27,31-Decahydroxy-5,8-bis[(C-hydroxycarbonimidoyl)methyl]-23-(3-hydroxydodecyl)-2-(8-hydroxydodecyl)-17,20-bis(1-hydroxyethyl)-11-methyl-1,4,7,10,13,16,19,22,25,28-decaazacyclohentriaconta-1(31),3,6,9,12,15,18,21,24,27-decaen-14-yl}-2-hydroxypropanimidic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Arborcandin A is found in Strain SANK 17397 and Unknown-fungus sp. 17397. Based on a literature review very few articles have been published on 3-{3,6,9,12,15,18,21,24,27,31-decahydroxy-5,8-bis[(C-hydroxycarbonimidoyl)methyl]-23-(3-hydroxydodecyl)-2-(8-hydroxydodecyl)-17,20-bis(1-hydroxyethyl)-11-methyl-1,4,7,10,13,16,19,22,25,28-decaazacyclohentriaconta-1(31),3,6,9,12,15,18,21,24,27-decaen-14-yl}-2-hydroxypropanimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003566 (Arborcandin A)
Mrv1652307012117103D
189189 0 0 0 0 999 V2000
10.1886 5.0769 2.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4506 3.8114 1.9878 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3065 4.1302 0.4747 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2934 5.1756 0.0968 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3813 5.6177 -1.3119 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2812 6.2793 -1.9990 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9694 5.5344 -2.1868 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1508 4.2748 -2.9280 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0204 3.3950 -3.2620 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1930 2.7502 -2.2337 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0446 1.9939 -1.4131 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2134 3.5884 -1.5500 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3575 2.9032 -0.5043 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4169 1.8763 -1.0044 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9231 0.7389 -1.6915 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6373 -0.3634 -1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7269 -0.6886 -1.8227 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2754 -1.2882 -0.1056 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3479 -1.3283 0.9170 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.9959 -1.9751 2.0668 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.6187 -4.2349 -1.9251 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6521 -4.8239 0.3291 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.5932 -6.7629 -1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6906 -6.0739 1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5008 -9.0502 1.4069 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5108 -9.0217 2.3692 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8441 -9.3371 1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4337 1.4870 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.2527 4.4231 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4534 3.1772 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.3086 4.8002 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.7553 4.7637 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.9829 7.1943 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4862 5.5109 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.3759 3.9716 -4.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4575 2.5909 -3.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6441 4.5065 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1011 2.3543 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8710 3.6630 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.6659 -2.4339 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5421 -6.4670 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6431 -6.4345 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2537 -10.0518 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5192 -10.4911 3.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8137 -5.0709 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8618 0.1333 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
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86189 1 0 0 0 0
M END
3D MOL for NP0003566 (Arborcandin A)
RDKit 3D
189189 0 0 0 0 0 0 0 0999 V2000
10.1886 5.0769 2.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4506 3.8114 1.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3065 4.1302 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2934 5.1756 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3813 5.6177 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2812 6.2793 -1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9694 5.5344 -2.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
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86189 1 0
M END
3D SDF for NP0003566 (Arborcandin A)
Mrv1652307012117103D
189189 0 0 0 0 999 V2000
10.1886 5.0769 2.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4506 3.8114 1.9878 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3065 4.1302 0.4747 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2934 5.1756 0.0968 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3813 5.6177 -1.3119 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2812 6.2793 -1.9990 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9694 5.5344 -2.1868 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1508 4.2748 -2.9280 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0204 3.3950 -3.2620 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1930 2.7502 -2.2337 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0446 1.9939 -1.4131 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2134 3.5884 -1.5500 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3575 2.9032 -0.5043 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4169 1.8763 -1.0044 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9231 0.7389 -1.6915 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6373 -0.3634 -1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7269 -0.6886 -1.8227 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2754 -1.2882 -0.1056 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3479 -1.3283 0.9170 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7048 -1.7294 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9959 -1.9751 2.0668 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.6187 -4.2349 -1.9251 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6521 -4.8239 0.3291 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3203 -6.0377 -0.2679 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5932 -6.7629 -1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6906 -6.0739 1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5089 -6.5669 0.7956 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4531 -7.9787 0.3900 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5008 -9.0502 1.4069 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5108 -9.0217 2.3692 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8441 -9.3371 1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2602 -4.2923 0.8189 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.5848 0.0800 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0042 0.7460 2.2446 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0816 0.9423 0.1314 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8279 0.9264 -1.1355 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2383 1.2093 -1.2852 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8546 2.4889 -0.9187 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8883 2.9049 0.4896 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6307 4.2426 0.6709 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0477 4.1622 0.2317 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8379 5.4570 0.4569 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3159 6.6286 -0.2653 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3512 6.4704 -1.6654 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7726 7.9390 0.1821 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2097 8.2445 0.1676 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.0919 7.4938 1.0937 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.5212 8.0373 0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5608 2.2132 0.5515 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8102 3.1028 -0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1475 4.3354 -0.3395 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6335 2.6698 -1.0263 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5540 2.0291 -0.1687 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0962 0.7777 -0.7317 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1289 0.6189 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1701 -0.2925 -2.3338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3316 1.4280 -1.2276 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1743 0.9277 -0.1796 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4337 1.4870 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8268 1.7032 1.2654 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4868 5.6845 2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1146 5.6452 2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6516 4.8194 3.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5010 3.4986 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7074 3.0593 2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2527 4.4231 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4534 3.1772 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1242 6.0925 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3086 4.8002 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2785 6.3350 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7553 4.7637 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6337 6.6885 -2.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9829 7.1943 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4862 5.5109 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3609 6.2567 -2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7331 4.5625 -3.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9458 3.6836 -2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3759 3.9716 -4.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4575 2.5909 -3.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6400 1.9007 -2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0989 2.3994 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4887 3.9544 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6441 4.5065 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1011 2.3543 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8710 3.6630 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7283 2.4476 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6943 0.7170 -2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3917 -0.7983 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4921 -0.2451 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3140 -2.1202 1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2871 -0.8445 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6659 -2.4339 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0203 -1.8901 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7978 -2.4448 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5359 -4.3258 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3026 -5.6839 -0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1497 -6.8034 -2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5421 -6.4670 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5455 -7.8536 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6431 -6.4345 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4945 -4.2123 1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5861 -6.4511 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5086 -8.1561 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2525 -8.1322 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2537 -10.0518 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6741 -9.3362 1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5192 -10.4911 3.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7552 -9.1442 3.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8137 -5.0709 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2883 -6.1330 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2783 -5.7814 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9792 -7.0048 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9331 -7.1835 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0308 -3.6147 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9774 -5.4042 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2519 -2.6973 2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2706 -4.0943 2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5732 -6.2296 1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0832 -5.7063 2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8346 -5.2003 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8041 -1.6680 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9696 -3.6711 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0670 -2.2242 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6189 -2.1094 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0517 -3.5859 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3190 -1.7495 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0465 0.4302 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2307 1.6210 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6182 -0.0719 -1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8854 0.4120 -0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5506 0.9737 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9253 2.4492 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3760 3.3140 -1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9208 3.0637 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5037 2.1842 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5521 4.4649 1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0395 5.0210 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5780 3.4076 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2064 3.8082 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8258 5.1849 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9261 5.6124 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1396 6.6182 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1531 5.9940 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3514 8.1722 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2685 8.7252 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6424 8.1515 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3121 9.3502 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8033 7.7851 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1337 6.4274 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2030 7.4059 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5021 9.0925 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7356 7.9849 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7376 2.5332 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1962 3.5335 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8745 1.9268 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0085 1.7715 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7451 2.7407 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7104 -0.0485 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0008 2.4661 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9353 1.4609 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8618 0.1333 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 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
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
18 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
32 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
47 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 2 0 0 0 0
55 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
63 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
87 14 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
2 92 1 0 0 0 0
2 93 1 0 0 0 0
3 94 1 0 0 0 0
3 95 1 0 0 0 0
4 96 1 0 0 0 0
4 97 1 0 0 0 0
5 98 1 0 0 0 0
5 99 1 0 0 0 0
6100 1 0 0 0 0
6101 1 0 0 0 0
7102 1 0 0 0 0
7103 1 0 0 0 0
8104 1 0 0 0 0
8105 1 0 0 0 0
9106 1 0 0 0 0
9107 1 0 0 0 0
10108 1 6 0 0 0
11109 1 0 0 0 0
12110 1 0 0 0 0
12111 1 0 0 0 0
13112 1 0 0 0 0
13113 1 0 0 0 0
14114 1 6 0 0 0
15115 1 0 0 0 0
18116 1 1 0 0 0
19117 1 1 0 0 0
20118 1 0 0 0 0
20119 1 0 0 0 0
20120 1 0 0 0 0
21121 1 0 0 0 0
22122 1 0 0 0 0
25123 1 1 0 0 0
26124 1 6 0 0 0
27125 1 0 0 0 0
27126 1 0 0 0 0
27127 1 0 0 0 0
28128 1 0 0 0 0
29129 1 0 0 0 0
32130 1 1 0 0 0
33131 1 0 0 0 0
33132 1 0 0 0 0
34133 1 6 0 0 0
35134 1 0 0 0 0
37135 1 0 0 0 0
37136 1 0 0 0 0
39137 1 0 0 0 0
42138 1 1 0 0 0
43139 1 0 0 0 0
43140 1 0 0 0 0
43141 1 0 0 0 0
44142 1 0 0 0 0
47143 1 1 0 0 0
48144 1 0 0 0 0
48145 1 0 0 0 0
50146 1 0 0 0 0
50147 1 0 0 0 0
52148 1 0 0 0 0
55149 1 6 0 0 0
56150 1 0 0 0 0
56151 1 0 0 0 0
58152 1 0 0 0 0
58153 1 0 0 0 0
60154 1 0 0 0 0
63155 1 6 0 0 0
64156 1 0 0 0 0
64157 1 0 0 0 0
65158 1 0 0 0 0
65159 1 0 0 0 0
66160 1 0 0 0 0
66161 1 0 0 0 0
67162 1 0 0 0 0
67163 1 0 0 0 0
68164 1 0 0 0 0
68165 1 0 0 0 0
69166 1 0 0 0 0
69167 1 0 0 0 0
70168 1 0 0 0 0
70169 1 0 0 0 0
71170 1 1 0 0 0
72171 1 0 0 0 0
73172 1 0 0 0 0
73173 1 0 0 0 0
74174 1 0 0 0 0
74175 1 0 0 0 0
75176 1 0 0 0 0
75177 1 0 0 0 0
76178 1 0 0 0 0
76179 1 0 0 0 0
76180 1 0 0 0 0
77181 1 0 0 0 0
80182 1 0 0 0 0
80183 1 0 0 0 0
81184 1 0 0 0 0
81185 1 0 0 0 0
82186 1 0 0 0 0
85187 1 0 0 0 0
85188 1 0 0 0 0
86189 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003566
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C(=O)N([H])[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H101N13O18/c1-6-8-10-11-12-14-18-22-36(74)24-25-38-51(82)62-31-46(79)61-27-26-45(78)64-37(23-19-16-13-15-17-21-35(73)20-9-7-2)52(83)67-41(30-44(59)77)54(85)68-40(29-43(58)76)53(84)63-32(3)50(81)66-39(28-42(75)49(60)80)55(86)69-48(34(5)72)57(88)70-47(33(4)71)56(87)65-38/h32-42,47-48,71-75H,6-31H2,1-5H3,(H2,58,76)(H2,59,77)(H2,60,80)(H,61,79)(H,62,82)(H,63,84)(H,64,78)(H,65,87)(H,66,81)(H,67,83)(H,68,85)(H,69,86)(H,70,88)/t32-,33-,34-,35-,36+,37+,38+,39-,40+,41+,42-,47-,48-/m0/s1
> <INCHI_KEY>
YALGAPDBNREBKQ-UHFFFAOYSA-N
> <FORMULA>
C57H101N13O18
> <MOLECULAR_WEIGHT>
1256.508
> <EXACT_MASS>
1255.738753464
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
189
> <JCHEM_AVERAGE_POLARIZABILITY>
134.7035680736858
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-[(2R,5R,8R,11S,14S,17S,20S,23R)-5,8-bis(carbamoylmethyl)-23-[(3R)-3-hydroxydodecyl]-2-[(8S)-8-hydroxydodecyl]-17,20-bis[(1S)-1-hydroxyethyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-14-yl]-2-hydroxypropanamide
> <ALOGPS_LOGP>
0.13
> <JCHEM_LOGP>
-5.3648568623333315
> <ALOGPS_LOGS>
-4.67
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.547361490604382
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.15968780822649
> <JCHEM_POLAR_SURFACE_AREA>
521.4199999999998
> <JCHEM_REFRACTIVITY>
314.7940000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.70e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(2R,5R,8R,11S,14S,17S,20S,23R)-5,8-bis(carbamoylmethyl)-23-[(3R)-3-hydroxydodecyl]-2-[(8S)-8-hydroxydodecyl]-17,20-bis[(1S)-1-hydroxyethyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-14-yl]-2-hydroxypropanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003566 (Arborcandin A)
RDKit 3D
189189 0 0 0 0 0 0 0 0999 V2000
10.1886 5.0769 2.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4506 3.8114 1.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3065 4.1302 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2934 5.1756 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3813 5.6177 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2812 6.2793 -1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9694 5.5344 -2.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1508 4.2748 -2.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0204 3.3950 -3.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1930 2.7502 -2.2337 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0446 1.9939 -1.4131 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2134 3.5884 -1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3575 2.9032 -0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4169 1.8763 -1.0044 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9231 0.7389 -1.6915 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6373 -0.3634 -1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7269 -0.6886 -1.8227 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2754 -1.2882 -0.1056 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3479 -1.3283 0.9170 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7048 -1.7294 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9959 -1.9751 2.0668 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7987 -2.5418 -0.6193 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3317 -3.8058 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6187 -4.2349 -1.9251 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6521 -4.8239 0.3291 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3203 -6.0377 -0.2679 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5932 -6.7629 -1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8050 -6.8177 0.7733 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5971 -5.0662 1.2538 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6906 -6.0739 1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8972 -6.7268 2.6215 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5089 -6.5669 0.7956 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4531 -7.9787 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5008 -9.0502 1.4069 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5108 -9.0217 2.3692 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8441 -9.3371 1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0590 -9.6957 3.2504 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003566 (Arborcandin A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 10.189 5.077 2.784 0.00 0.00 C+0 HETATM 2 C UNK 0 10.451 3.811 1.988 0.00 0.00 C+0 HETATM 3 C UNK 0 10.306 4.130 0.475 0.00 0.00 C+0 HETATM 4 C UNK 0 11.293 5.176 0.097 0.00 0.00 C+0 HETATM 5 C UNK 0 11.381 5.618 -1.312 0.00 0.00 C+0 HETATM 6 C UNK 0 10.281 6.279 -1.999 0.00 0.00 C+0 HETATM 7 C UNK 0 8.969 5.534 -2.187 0.00 0.00 C+0 HETATM 8 C UNK 0 9.151 4.275 -2.928 0.00 0.00 C+0 HETATM 9 C UNK 0 8.020 3.395 -3.262 0.00 0.00 C+0 HETATM 10 C UNK 0 7.193 2.750 -2.234 0.00 0.00 C+0 HETATM 11 O UNK 0 8.045 1.994 -1.413 0.00 0.00 O+0 HETATM 12 C UNK 0 6.213 3.588 -1.550 0.00 0.00 C+0 HETATM 13 C UNK 0 5.357 2.903 -0.504 0.00 0.00 C+0 HETATM 14 C UNK 0 4.417 1.876 -1.004 0.00 0.00 C+0 HETATM 15 N UNK 0 4.923 0.739 -1.692 0.00 0.00 N+0 HETATM 16 C UNK 0 5.637 -0.363 -1.247 0.00 0.00 C+0 HETATM 17 O UNK 0 6.727 -0.689 -1.823 0.00 0.00 O+0 HETATM 18 C UNK 0 5.275 -1.288 -0.106 0.00 0.00 C+0 HETATM 19 C UNK 0 6.348 -1.328 0.917 0.00 0.00 C+0 HETATM 20 C UNK 0 7.705 -1.729 0.388 0.00 0.00 C+0 HETATM 21 O UNK 0 5.996 -1.975 2.067 0.00 0.00 O+0 HETATM 22 N UNK 0 4.799 -2.542 -0.619 0.00 0.00 N+0 HETATM 23 C UNK 0 5.332 -3.806 -0.729 0.00 0.00 C+0 HETATM 24 O UNK 0 5.619 -4.235 -1.925 0.00 0.00 O+0 HETATM 25 C UNK 0 5.652 -4.824 0.329 0.00 0.00 C+0 HETATM 26 C UNK 0 6.320 -6.038 -0.268 0.00 0.00 C+0 HETATM 27 C UNK 0 5.593 -6.763 -1.320 0.00 0.00 C+0 HETATM 28 O UNK 0 6.805 -6.818 0.773 0.00 0.00 O+0 HETATM 29 N UNK 0 4.597 -5.066 1.254 0.00 0.00 N+0 HETATM 30 C UNK 0 3.691 -6.074 1.518 0.00 0.00 C+0 HETATM 31 O UNK 0 3.897 -6.727 2.622 0.00 0.00 O+0 HETATM 32 C UNK 0 2.509 -6.567 0.796 0.00 0.00 C+0 HETATM 33 C UNK 0 2.453 -7.979 0.390 0.00 0.00 C+0 HETATM 34 C UNK 0 2.501 -9.050 1.407 0.00 0.00 C+0 HETATM 35 O UNK 0 1.511 -9.022 2.369 0.00 0.00 O+0 HETATM 36 C UNK 0 3.844 -9.337 1.906 0.00 0.00 C+0 HETATM 37 N UNK 0 4.059 -9.696 3.250 0.00 0.00 N+0 HETATM 38 O UNK 0 4.832 -9.274 1.147 0.00 0.00 O+0 HETATM 39 N UNK 0 2.117 -5.733 -0.310 0.00 0.00 N+0 HETATM 40 C UNK 0 0.847 -5.725 -0.923 0.00 0.00 C+0 HETATM 41 O UNK 0 0.735 -5.776 -2.203 0.00 0.00 O+0 HETATM 42 C UNK 0 -0.459 -5.659 -0.183 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.467 -6.423 -1.005 0.00 0.00 C+0 HETATM 44 N UNK 0 -0.804 -4.265 0.011 0.00 0.00 N+0 HETATM 45 C UNK 0 -2.100 -3.715 0.047 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.363 -2.670 -0.591 0.00 0.00 O+0 HETATM 47 C UNK 0 -3.260 -4.292 0.819 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.252 -3.766 2.228 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.387 -4.357 2.970 0.00 0.00 C+0 HETATM 50 N UNK 0 -5.074 -5.512 2.491 0.00 0.00 N+0 HETATM 51 O UNK 0 -4.780 -3.857 4.052 0.00 0.00 O+0 HETATM 52 N UNK 0 -4.484 -4.200 0.096 0.00 0.00 N+0 HETATM 53 C UNK 0 -5.313 -3.154 -0.317 0.00 0.00 C+0 HETATM 54 O UNK 0 -5.271 -2.936 -1.611 0.00 0.00 O+0 HETATM 55 C UNK 0 -6.221 -2.249 0.370 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.406 -2.986 1.051 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.215 -3.724 0.064 0.00 0.00 C+0 HETATM 58 N UNK 0 -9.386 -3.104 -0.478 0.00 0.00 N+0 HETATM 59 O UNK 0 -7.928 -4.879 -0.330 0.00 0.00 O+0 HETATM 60 N UNK 0 -5.676 -1.302 1.305 0.00 0.00 N+0 HETATM 61 C UNK 0 -5.585 0.080 1.216 0.00 0.00 C+0 HETATM 62 O UNK 0 -6.004 0.746 2.245 0.00 0.00 O+0 HETATM 63 C UNK 0 -5.082 0.942 0.131 0.00 0.00 C+0 HETATM 64 C UNK 0 -5.828 0.926 -1.135 0.00 0.00 C+0 HETATM 65 C UNK 0 -7.238 1.209 -1.285 0.00 0.00 C+0 HETATM 66 C UNK 0 -7.855 2.489 -0.919 0.00 0.00 C+0 HETATM 67 C UNK 0 -7.888 2.905 0.490 0.00 0.00 C+0 HETATM 68 C UNK 0 -8.631 4.243 0.671 0.00 0.00 C+0 HETATM 69 C UNK 0 -10.048 4.162 0.232 0.00 0.00 C+0 HETATM 70 C UNK 0 -10.838 5.457 0.457 0.00 0.00 C+0 HETATM 71 C UNK 0 -10.316 6.629 -0.265 0.00 0.00 C+0 HETATM 72 O UNK 0 -10.351 6.470 -1.665 0.00 0.00 O+0 HETATM 73 C UNK 0 -10.773 7.939 0.182 0.00 0.00 C+0 HETATM 74 C UNK 0 -12.210 8.245 0.168 0.00 0.00 C+0 HETATM 75 C UNK 0 -13.092 7.494 1.094 0.00 0.00 C+0 HETATM 76 C UNK 0 -14.521 8.037 0.867 0.00 0.00 C+0 HETATM 77 N UNK 0 -4.561 2.213 0.552 0.00 0.00 N+0 HETATM 78 C UNK 0 -3.810 3.103 -0.258 0.00 0.00 C+0 HETATM 79 O UNK 0 -4.147 4.335 -0.340 0.00 0.00 O+0 HETATM 80 C UNK 0 -2.634 2.670 -1.026 0.00 0.00 C+0 HETATM 81 C UNK 0 -1.554 2.029 -0.169 0.00 0.00 C+0 HETATM 82 N UNK 0 -1.096 0.778 -0.732 0.00 0.00 N+0 HETATM 83 C UNK 0 0.129 0.619 -1.446 0.00 0.00 C+0 HETATM 84 O UNK 0 0.170 -0.293 -2.334 0.00 0.00 O+0 HETATM 85 C UNK 0 1.332 1.428 -1.228 0.00 0.00 C+0 HETATM 86 N UNK 0 2.174 0.928 -0.180 0.00 0.00 N+0 HETATM 87 C UNK 0 3.434 1.487 0.072 0.00 0.00 C+0 HETATM 88 O UNK 0 3.827 1.703 1.265 0.00 0.00 O+0 HETATM 89 H UNK 0 9.487 5.684 2.164 0.00 0.00 H+0 HETATM 90 H UNK 0 11.115 5.645 2.996 0.00 0.00 H+0 HETATM 91 H UNK 0 9.652 4.819 3.718 0.00 0.00 H+0 HETATM 92 H UNK 0 11.501 3.499 2.148 0.00 0.00 H+0 HETATM 93 H UNK 0 9.707 3.059 2.264 0.00 0.00 H+0 HETATM 94 H UNK 0 9.253 4.423 0.395 0.00 0.00 H+0 HETATM 95 H UNK 0 10.453 3.177 -0.067 0.00 0.00 H+0 HETATM 96 H UNK 0 11.124 6.093 0.766 0.00 0.00 H+0 HETATM 97 H UNK 0 12.309 4.800 0.468 0.00 0.00 H+0 HETATM 98 H UNK 0 12.278 6.335 -1.351 0.00 0.00 H+0 HETATM 99 H UNK 0 11.755 4.764 -1.980 0.00 0.00 H+0 HETATM 100 H UNK 0 10.634 6.689 -2.987 0.00 0.00 H+0 HETATM 101 H UNK 0 9.983 7.194 -1.387 0.00 0.00 H+0 HETATM 102 H UNK 0 8.486 5.511 -1.229 0.00 0.00 H+0 HETATM 103 H UNK 0 8.361 6.257 -2.838 0.00 0.00 H+0 HETATM 104 H UNK 0 9.733 4.563 -3.878 0.00 0.00 H+0 HETATM 105 H UNK 0 9.946 3.684 -2.352 0.00 0.00 H+0 HETATM 106 H UNK 0 7.376 3.972 -4.011 0.00 0.00 H+0 HETATM 107 H UNK 0 8.457 2.591 -3.962 0.00 0.00 H+0 HETATM 108 H UNK 0 6.640 1.901 -2.820 0.00 0.00 H+0 HETATM 109 H UNK 0 8.099 2.399 -0.511 0.00 0.00 H+0 HETATM 110 H UNK 0 5.489 3.954 -2.381 0.00 0.00 H+0 HETATM 111 H UNK 0 6.644 4.506 -1.149 0.00 0.00 H+0 HETATM 112 H UNK 0 6.101 2.354 0.158 0.00 0.00 H+0 HETATM 113 H UNK 0 4.871 3.663 0.150 0.00 0.00 H+0 HETATM 114 H UNK 0 3.728 2.448 -1.728 0.00 0.00 H+0 HETATM 115 H UNK 0 4.694 0.717 -2.758 0.00 0.00 H+0 HETATM 116 H UNK 0 4.392 -0.798 0.387 0.00 0.00 H+0 HETATM 117 H UNK 0 6.492 -0.245 1.230 0.00 0.00 H+0 HETATM 118 H UNK 0 8.314 -2.120 1.252 0.00 0.00 H+0 HETATM 119 H UNK 0 8.287 -0.845 0.024 0.00 0.00 H+0 HETATM 120 H UNK 0 7.666 -2.434 -0.454 0.00 0.00 H+0 HETATM 121 H UNK 0 5.020 -1.890 2.242 0.00 0.00 H+0 HETATM 122 H UNK 0 3.798 -2.445 -1.037 0.00 0.00 H+0 HETATM 123 H UNK 0 6.536 -4.326 0.866 0.00 0.00 H+0 HETATM 124 H UNK 0 7.303 -5.684 -0.777 0.00 0.00 H+0 HETATM 125 H UNK 0 6.150 -6.803 -2.305 0.00 0.00 H+0 HETATM 126 H UNK 0 4.542 -6.467 -1.489 0.00 0.00 H+0 HETATM 127 H UNK 0 5.545 -7.854 -1.037 0.00 0.00 H+0 HETATM 128 H UNK 0 6.643 -6.434 1.666 0.00 0.00 H+0 HETATM 129 H UNK 0 4.495 -4.212 1.955 0.00 0.00 H+0 HETATM 130 H UNK 0 1.586 -6.451 1.509 0.00 0.00 H+0 HETATM 131 H UNK 0 1.509 -8.156 -0.237 0.00 0.00 H+0 HETATM 132 H UNK 0 3.252 -8.132 -0.402 0.00 0.00 H+0 HETATM 133 H UNK 0 2.254 -10.052 0.818 0.00 0.00 H+0 HETATM 134 H UNK 0 0.674 -9.336 1.976 0.00 0.00 H+0 HETATM 135 H UNK 0 3.519 -10.491 3.640 0.00 0.00 H+0 HETATM 136 H UNK 0 4.755 -9.144 3.803 0.00 0.00 H+0 HETATM 137 H UNK 0 2.814 -5.071 -0.700 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.288 -6.133 0.816 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.278 -5.781 -1.397 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.979 -7.005 -1.819 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.933 -7.184 -0.349 0.00 0.00 H+0 HETATM 142 H UNK 0 0.031 -3.615 0.136 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.977 -5.404 0.859 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.252 -2.697 2.343 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.271 -4.094 2.724 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.573 -6.230 1.922 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.083 -5.706 2.675 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.835 -5.200 -0.218 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.804 -1.668 -0.441 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.970 -3.671 1.784 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.067 -2.224 1.534 0.00 0.00 H+0 HETATM 152 H UNK 0 -9.619 -2.109 -0.244 0.00 0.00 H+0 HETATM 153 H UNK 0 -10.052 -3.586 -1.115 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.319 -1.750 2.209 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.046 0.430 -0.203 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.231 1.621 -1.865 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.618 -0.072 -1.700 0.00 0.00 H+0 HETATM 158 H UNK 0 -7.885 0.412 -0.747 0.00 0.00 H+0 HETATM 159 H UNK 0 -7.551 0.974 -2.391 0.00 0.00 H+0 HETATM 160 H UNK 0 -8.925 2.449 -1.301 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.376 3.314 -1.546 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.921 3.064 0.934 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.504 2.184 1.090 0.00 0.00 H+0 HETATM 164 H UNK 0 -8.552 4.465 1.755 0.00 0.00 H+0 HETATM 165 H UNK 0 -8.040 5.021 0.155 0.00 0.00 H+0 HETATM 166 H UNK 0 -10.578 3.408 0.880 0.00 0.00 H+0 HETATM 167 H UNK 0 -10.206 3.808 -0.804 0.00 0.00 H+0 HETATM 168 H UNK 0 -11.826 5.185 -0.053 0.00 0.00 H+0 HETATM 169 H UNK 0 -10.926 5.612 1.526 0.00 0.00 H+0 HETATM 170 H UNK 0 -9.140 6.618 -0.100 0.00 0.00 H+0 HETATM 171 H UNK 0 -11.153 5.994 -1.953 0.00 0.00 H+0 HETATM 172 H UNK 0 -10.351 8.172 1.228 0.00 0.00 H+0 HETATM 173 H UNK 0 -10.268 8.725 -0.500 0.00 0.00 H+0 HETATM 174 H UNK 0 -12.642 8.152 -0.878 0.00 0.00 H+0 HETATM 175 H UNK 0 -12.312 9.350 0.397 0.00 0.00 H+0 HETATM 176 H UNK 0 -12.803 7.785 2.141 0.00 0.00 H+0 HETATM 177 H UNK 0 -13.134 6.427 1.062 0.00 0.00 H+0 HETATM 178 H UNK 0 -15.203 7.406 1.478 0.00 0.00 H+0 HETATM 179 H UNK 0 -14.502 9.092 1.173 0.00 0.00 H+0 HETATM 180 H UNK 0 -14.736 7.985 -0.206 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.738 2.533 1.554 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.196 3.534 -1.563 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.874 1.927 -1.821 0.00 0.00 H+0 HETATM 184 H UNK 0 -2.009 1.772 0.824 0.00 0.00 H+0 HETATM 185 H UNK 0 -0.745 2.741 0.013 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.710 -0.049 -0.600 0.00 0.00 H+0 HETATM 187 H UNK 0 1.001 2.466 -0.988 0.00 0.00 H+0 HETATM 188 H UNK 0 1.935 1.461 -2.162 0.00 0.00 H+0 HETATM 189 H UNK 0 1.862 0.133 0.423 0.00 0.00 H+0 CONECT 1 2 89 90 91 CONECT 2 1 3 92 93 CONECT 3 2 4 94 95 CONECT 4 3 5 96 97 CONECT 5 4 6 98 99 CONECT 6 5 7 100 101 CONECT 7 6 8 102 103 CONECT 8 7 9 104 105 CONECT 9 8 10 106 107 CONECT 10 9 11 12 108 CONECT 11 10 109 CONECT 12 10 13 110 111 CONECT 13 12 14 112 113 CONECT 14 13 15 87 114 CONECT 15 14 16 115 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 22 116 CONECT 19 18 20 21 117 CONECT 20 19 118 119 120 CONECT 21 19 121 CONECT 22 18 23 122 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 29 123 CONECT 26 25 27 28 124 CONECT 27 26 125 126 127 CONECT 28 26 128 CONECT 29 25 30 129 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 39 130 CONECT 33 32 34 131 132 CONECT 34 33 35 36 133 CONECT 35 34 134 CONECT 36 34 37 38 CONECT 37 36 135 136 CONECT 38 36 CONECT 39 32 40 137 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 44 138 CONECT 43 42 139 140 141 CONECT 44 42 45 142 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 52 143 CONECT 48 47 49 144 145 CONECT 49 48 50 51 CONECT 50 49 146 147 CONECT 51 49 CONECT 52 47 53 148 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 60 149 CONECT 56 55 57 150 151 CONECT 57 56 58 59 CONECT 58 57 152 153 CONECT 59 57 CONECT 60 55 61 154 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 77 155 CONECT 64 63 65 156 157 CONECT 65 64 66 158 159 CONECT 66 65 67 160 161 CONECT 67 66 68 162 163 CONECT 68 67 69 164 165 CONECT 69 68 70 166 167 CONECT 70 69 71 168 169 CONECT 71 70 72 73 170 CONECT 72 71 171 CONECT 73 71 74 172 173 CONECT 74 73 75 174 175 CONECT 75 74 76 176 177 CONECT 76 75 178 179 180 CONECT 77 63 78 181 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 182 183 CONECT 81 80 82 184 185 CONECT 82 81 83 186 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 187 188 CONECT 86 85 87 189 CONECT 87 86 88 14 CONECT 88 87 CONECT 89 1 CONECT 90 1 CONECT 91 1 CONECT 92 2 CONECT 93 2 CONECT 94 3 CONECT 95 3 CONECT 96 4 CONECT 97 4 CONECT 98 5 CONECT 99 5 CONECT 100 6 CONECT 101 6 CONECT 102 7 CONECT 103 7 CONECT 104 8 CONECT 105 8 CONECT 106 9 CONECT 107 9 CONECT 108 10 CONECT 109 11 CONECT 110 12 CONECT 111 12 CONECT 112 13 CONECT 113 13 CONECT 114 14 CONECT 115 15 CONECT 116 18 CONECT 117 19 CONECT 118 20 CONECT 119 20 CONECT 120 20 CONECT 121 21 CONECT 122 22 CONECT 123 25 CONECT 124 26 CONECT 125 27 CONECT 126 27 CONECT 127 27 CONECT 128 28 CONECT 129 29 CONECT 130 32 CONECT 131 33 CONECT 132 33 CONECT 133 34 CONECT 134 35 CONECT 135 37 CONECT 136 37 CONECT 137 39 CONECT 138 42 CONECT 139 43 CONECT 140 43 CONECT 141 43 CONECT 142 44 CONECT 143 47 CONECT 144 48 CONECT 145 48 CONECT 146 50 CONECT 147 50 CONECT 148 52 CONECT 149 55 CONECT 150 56 CONECT 151 56 CONECT 152 58 CONECT 153 58 CONECT 154 60 CONECT 155 63 CONECT 156 64 CONECT 157 64 CONECT 158 65 CONECT 159 65 CONECT 160 66 CONECT 161 66 CONECT 162 67 CONECT 163 67 CONECT 164 68 CONECT 165 68 CONECT 166 69 CONECT 167 69 CONECT 168 70 CONECT 169 70 CONECT 170 71 CONECT 171 72 CONECT 172 73 CONECT 173 73 CONECT 174 74 CONECT 175 74 CONECT 176 75 CONECT 177 75 CONECT 178 76 CONECT 179 76 CONECT 180 76 CONECT 181 77 CONECT 182 80 CONECT 183 80 CONECT 184 81 CONECT 185 81 CONECT 186 82 CONECT 187 85 CONECT 188 85 CONECT 189 86 MASTER 0 0 0 0 0 0 0 0 189 0 378 0 END SMILES for NP0003566 (Arborcandin A)[H]O[C@]([H])(C(=O)N([H])[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H] INCHI for NP0003566 (Arborcandin A)InChI=1S/C57H101N13O18/c1-6-8-10-11-12-14-18-22-36(74)24-25-38-51(82)62-31-46(79)61-27-26-45(78)64-37(23-19-16-13-15-17-21-35(73)20-9-7-2)52(83)67-41(30-44(59)77)54(85)68-40(29-43(58)76)53(84)63-32(3)50(81)66-39(28-42(75)49(60)80)55(86)69-48(34(5)72)57(88)70-47(33(4)71)56(87)65-38/h32-42,47-48,71-75H,6-31H2,1-5H3,(H2,58,76)(H2,59,77)(H2,60,80)(H,61,79)(H,62,82)(H,63,84)(H,64,78)(H,65,87)(H,66,81)(H,67,83)(H,68,85)(H,69,86)(H,70,88)/t32-,33-,34-,35-,36+,37+,38+,39-,40+,41+,42-,47-,48-/m0/s1 3D Structure for NP0003566 (Arborcandin A) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C57H101N13O18 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1256.5080 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1255.73875 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-3-[(2R,5R,8R,11S,14S,17S,20S,23R)-5,8-bis(carbamoylmethyl)-23-[(3R)-3-hydroxydodecyl]-2-[(8S)-8-hydroxydodecyl]-17,20-bis[(1S)-1-hydroxyethyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-14-yl]-2-hydroxypropanamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-3-[(2R,5R,8R,11S,14S,17S,20S,23R)-5,8-bis(carbamoylmethyl)-23-[(3R)-3-hydroxydodecyl]-2-[(8S)-8-hydroxydodecyl]-17,20-bis[(1S)-1-hydroxyethyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-14-yl]-2-hydroxypropanamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCC(O)CCC1NC(=O)C(NC(=O)C(NC(=O)C(CC(O)C(N)=O)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCCCCCCC(O)CCCC)NC(=O)CCNC(=O)CNC1=O)C(C)O)C(C)O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H101N13O18/c1-6-8-10-11-12-14-18-22-36(74)24-25-38-51(82)62-31-46(79)61-27-26-45(78)64-37(23-19-16-13-15-17-21-35(73)20-9-7-2)52(83)67-41(30-44(59)77)54(85)68-40(29-43(58)76)53(84)63-32(3)50(81)66-39(28-42(75)49(60)80)55(86)69-48(34(5)72)57(88)70-47(33(4)71)56(87)65-38/h32-42,47-48,71-75H,6-31H2,1-5H3,(H2,58,76)(H2,59,77)(H2,60,80)(H,61,79)(H,62,82)(H,63,84)(H,64,78)(H,65,87)(H,66,81)(H,67,83)(H,68,85)(H,69,86)(H,70,88) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YALGAPDBNREBKQ-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hybrid peptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hybrid peptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA015527 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 7988153 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 9812400 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
